https://wikis.ch.cam.ac.uk/thom/wiki/api.php?action=feedcontributions&feedformat=atom&user=Van26
Thom Group Wiki - User contributions [en]
2026-06-10T11:43:17Z
User contributions
MediaWiki 1.39.7
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Main_Page&diff=562
Main Page
2019-04-17T16:07:38Z
<p>Van26: /* Easter Term 2019 */</p>
<hr />
<div>''<br />
# _________ # ___ ___ # ______ # ___ __ __ # # _______ # ______ # ______ # __ __ # ______ #<br />
#/________/\ #/__/\ /__/\ #/_____/\ #/__//_//_/\ # #/______/\ #/_____/\ #/_____/\ #/_/\/_/\ #/_____/\ #<br />
#\__.::.__\/ #\::\ \\ \ \ #\:::_ \ \ #\::\| \| \ \ # #\::::__\/__ #\:::_ \ \ #\:::_ \ \ #\:\ \:\ \ #\:::_ \ \ #<br />
# \::\ \ # \::\/_\ .\ \ # \:\ \ \ \ # \:. \ \ # # \:\ /____/\ # \:(_) ) )_ # \:\ \ \ \ # \:\ \:\ \ # \:(_) \ \ #<br />
# \::\ \ # \:: ___::\ \ # \:\ \ \ \ # \:.\-/\ \ \ # # \:\\_ _\/ # \: __ `\ \ # \:\ \ \ \ # \:\ \:\ \ # \: ___\/ #<br />
# \::\ \ # \: \ \\::\ \# \:\_\ \ \ # \. \ \ \ \# # \:\_\ \ \ # \ \ `\ \ \ # \:\_\ \ \ # \:\_\:\ \ # \ \ \ #<br />
# \__\/ # \__\/ \::\/# \_____\/ # \__\/ \__\/# # \_____\/ # \_\/ \_\/ # \_____\/ # \_____\/ # \_\/ #<br />
# # # # # # # # # # #<br />
''<br />
<br />
Hello, Guten Abend, and Bienvenue to the new Thom Group Wiki. (Apparently evenings are good times to read the Wiki.)<br />
<br />
In this Wiki you can find various pieces of useful information, such as when group meetings are, who is going to bring cake, how to run a particular calculation or perform a certain computer trick, who's using which computer in the group, and so on. You can also see how fun we are as a group by looking at our various photos.<br />
<br />
=Group Calendar=<br />
https://calendar.google.com/calendar/render?mode=day&date=20160601T153539#main_7%7Cday-1+23745+23745+23745<br />
<br />
{{Special:IframePage}}<br />
<br />
=Group Meetings=<br />
<br />
Past Group Meetings [[Past Group Meetings|here]].<br />
===Easter Vacation 2019===<br />
<br />
{| class="wikitable"<br />
! style="width: 25ex;" |'''Date''' || style="width: 10ex;" | '''Talk''' || style="width: 10ex;" | '''Cake'''<br />
|-<br />
|8th April 2019 || The Boss || Andreea<br />
|}<br />
<br />
===Easter Term 2019===<br />
<br />
{| class="wikitable"<br />
! style="width: 25ex;" |'''Date''' || style="width: 10ex;" | '''Talk''' || style="width: 10ex;" | '''Cake'''<br />
|-<br />
|2nd May 2019 || Rhiannon || Fabio<br />
|-<br />
|13th May 2019 || David || Hugh<br />
|-<br />
|10th June 2019 || Andreea || Rhiannon<br />
|-<br />
|27th May 2019 || Fabio || Alex<br />
|}<br />
<br />
===Summer Vacation 2019===<br />
<br />
{| class="wikitable"<br />
! style="width: 25ex;" |'''Date''' || style="width: 10ex;" | '''Talk''' || style="width: 10ex;" | '''Cake'''<br />
|-<br />
|? || Hugh || ?<br />
|-<br />
|? || Bang || ?<br />
|-<br />
|? || Rhiannon || ?<br />
|-<br />
|? || Miscellaneous || ?<br />
|}<br />
<br />
= [[Group_List | Group List]] =<br />
An up to date list of group members is also available here: http://www.ch.cam.ac.uk/group/thom.<br />
<br />
[[File:AJWT_Group_photo-5470_taken_by_Nathan_Pitt_University_of_Cambridge.jpg|500px|thumb|center|Thom Group photo - taken by Nathan Pitt, ©University of Cambridge, November 2017]]<br />
<br />
= [[Computer_List | Computer List]] =<br />
- Group computers available.<br />
<br />
= [[Introduction | Introduction to basic shell commands]] = <br />
- There are a number of tutorials available which document basic operations that are useful including:<br />
<br />
# General bash commands<br />
# Setting up cygwin<br />
# Setting up [https://git-scm.com/book/en/v2/Git-on-the-Server-Generating-Your-SSH-Public-Key ssh keys] and general bash commands what are helpful<br />
# using [[GIT]]<br />
# Useful cerebro queue commands<br />
# Some [[vim]] tidbits<br />
<br />
Currently undergoing construction.<br />
<br />
= Useful Software =<br />
# Using [[QChem]]<br />
# Using [[QCMagic]]<br />
# [[SimpleDMC]]<br />
# [[MRCC]]<br />
<br />
= Useful Information =<br />
# Guidelines on [[Code Review]]<br />
# How to do things relating to [[HANDE]]<br />
# How to run PySCF or other [[Python software on Archer]]<br />
# How to run QChem on [[darwin]]<br />
# Where to get [[Travel Money]]<br />
<br />
= [[Archiving_data | Archiving data for the university repository]] =<br />
<br />
= [[Website_to_do | To-do list for the Thom Group Website]] =<br />
<br />
= [[Group_activities | Group Activities]] =<br />
<br />
= To-do list for the Wiki=<br />
<br />
- A pretty picture<br />
<br />
- A "How to:" page on setting up cygwin, ssh keys and general bash commands what are helpful<br />
<br />
- A "How to:" page on using qchem<br />
<br />
- A Pretty picture for the $wgLogo</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Main_Page&diff=438
Main Page
2019-03-21T11:36:53Z
<p>Van26: </p>
<hr />
<div>Hello, Guten Abend, and Bienvenue to the new Thom Group Wiki. (Apparently evenings are good times to read the Wiki.)<br />
<br />
In this Wiki you can find various pieces of useful information, such as when group meetings are, who is going to bring cake, how to run a particular calculation or perform a certain computer trick, who's using which computer in the group, and so on. You can also see how fun we are as a group by looking at our various photos.<br />
<br />
=Group Calendar=<br />
https://calendar.google.com/calendar/render?mode=day&date=20160601T153539#main_7%7Cday-1+23745+23745+23745<br />
<br />
{{Special:IframePage}}<br />
<br />
=Group Meetings=<br />
<br />
Past Group Meetings [[Past Group Meetings|here]].<br />
===Lent Term 2019===<br />
<br />
{| class="wikitable"<br />
! style="width: 25ex;" |'''Date''' || style="width: 10ex;" | '''Talk''' || style="width: 10ex;" | '''Cake'''<br />
|-<br />
|7th January 2019 || Hugh || Alex <br />
|-<br />
|21st January 2019 || Bang || Andrea<br />
|-<br />
|4th February 2019 || Verena || Alex G<br />
|-<br />
|18th February 2019 || Charlie || Alex<br />
|-<br />
|4th March 2019 || Alex G || Verena<br />
|}<br />
<br />
===Easter Term 2019===<br />
<br />
{| class="wikitable"<br />
! style="width: 25ex;" |'''Date''' || style="width: 10ex;" | '''Talk''' || style="width: 10ex;" | '''Cake'''<br />
|-<br />
|29th April 2019 || ??? ||<br />
|-<br />
|13th May 2019 || David ||<br />
|-<br />
|27th May 2019 || Fabio ||<br />
|-<br />
|10th June 2019 || Andreea ||<br />
|}<br />
<br />
= [[Group_List | Group List]] =<br />
An up to date list of group members is also available here: http://www.ch.cam.ac.uk/group/thom.<br />
<br />
[[File:AJWT_Group_photo-5470_taken_by_Nathan_Pitt_University_of_Cambridge.jpg|500px|thumb|center|Thom Group photo - taken by Nathan Pitt, ©University of Cambridge, November 2017]]<br />
<br />
= [[Computer_List | Computer List]] =<br />
- Group computers available.<br />
<br />
= [[Introduction | Introduction to basic shell commands]] = <br />
- There are a number of tutorials available which document basic operations that are useful including:<br />
<br />
# General bash commands<br />
# Setting up cygwin<br />
# Setting up [https://git-scm.com/book/en/v2/Git-on-the-Server-Generating-Your-SSH-Public-Key ssh keys] and general bash commands what are helpful<br />
# using [[GIT]]<br />
# Useful cerebro queue commands<br />
# Some [[vim]] tidbits<br />
<br />
Currently undergoing construction.<br />
<br />
= Useful Software =<br />
# Using [[QChem]]<br />
# Using [[QCMagic]]<br />
# [[SimpleDMC]]<br />
# [[MRCC]]<br />
<br />
= Useful Information =<br />
# Guidelines on [[Code Review]]<br />
# How to do things relating to [[HANDE]]<br />
# How to run PySCF or other [[Python software on Archer]]<br />
# How to run QChem on [[darwin]]<br />
# Where to get [[Travel Money]]<br />
<br />
= [[Archiving_data | Archiving data for the university repository]] =<br />
<br />
= [[Website_to_do | To-do list for the Thom Group Website]] =<br />
<br />
= [[Group_activities | Group Activities]] =<br />
<br />
= To-do list for the Wiki=<br />
<br />
- A pretty picture<br />
<br />
- A "How to:" page on setting up cygwin, ssh keys and general bash commands what are helpful<br />
<br />
- A "How to:" page on using qchem<br />
<br />
- A Pretty picture for the $wgLogo</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Main_Page&diff=437
Main Page
2019-03-21T11:36:36Z
<p>Van26: </p>
<hr />
<div>Hello, Guten Abend, and Bienvenue to the new Thom Group Wiki. (Apparently evenings are good times to read the Wiki.)<br />
<br />
In this Wiki you can find various pieces of useful information, such as when group meetings are, who is going to bring cake, how to run a particular calculation or perform a certain computer trick, who's using which computer in the group, and so on. You can also see how fun we are as a group by looking at our various photos.<br />
<br />
=Group Calendar=<br />
https://calendar.google.com/calendar/render?mode=day&date=20160601T153539#main_7%7Cday-1+23745+23745+23745<br />
<br />
{{Special:IframePage}}<br />
<br />
=Group Meetings=<br />
<br />
Past Group Meetings [[Past Group Meetings|here]].<br />
===Lent Term 2019===<br />
<br />
{| class="wikitable"<br />
! style="width: 25ex;" |'''Date''' || style="width: 10ex;" | '''Talk''' || style="width: 10ex;" | '''Cake'''<br />
|-<br />
|7th January 2019 || Hugh || Alex <br />
|-<br />
|21st January 2019 || Bang || Andrea<br />
|-<br />
|4th February 2019 || Verena || Alex G<br />
|-<br />
|18th February 2019 || Charlie || Alex<br />
|-<br />
|4th March 2019 || Alex G || Verena<br />
|}<br />
<br />
===Easter Term 2019===<br />
<br />
{| class="wikitable"<br />
! style="width: 25ex;" |'''Date''' || style="width: 10ex;" | '''Talk''' || style="width: 10ex;" | '''Cake'''<br />
|-<br />
|29th April 2019 || ??? ||<br />
|-<br />
|13th May 2019 || David ||<br />
|-<br />
|27th May 2019 || Fabio ||<br />
|-<br />
|10th June 2019 || Andrea ||<br />
|}<br />
<br />
= [[Group_List | Group List]] =<br />
An up to date list of group members is also available here: http://www.ch.cam.ac.uk/group/thom.<br />
<br />
[[File:AJWT_Group_photo-5470_taken_by_Nathan_Pitt_University_of_Cambridge.jpg|500px|thumb|center|Thom Group photo - taken by Nathan Pitt, ©University of Cambridge, November 2017]]<br />
<br />
= [[Computer_List | Computer List]] =<br />
- Group computers available.<br />
<br />
= [[Introduction | Introduction to basic shell commands]] = <br />
- There are a number of tutorials available which document basic operations that are useful including:<br />
<br />
# General bash commands<br />
# Setting up cygwin<br />
# Setting up [https://git-scm.com/book/en/v2/Git-on-the-Server-Generating-Your-SSH-Public-Key ssh keys] and general bash commands what are helpful<br />
# using [[GIT]]<br />
# Useful cerebro queue commands<br />
# Some [[vim]] tidbits<br />
<br />
Currently undergoing construction.<br />
<br />
= Useful Software =<br />
# Using [[QChem]]<br />
# Using [[QCMagic]]<br />
# [[SimpleDMC]]<br />
# [[MRCC]]<br />
<br />
= Useful Information =<br />
# Guidelines on [[Code Review]]<br />
# How to do things relating to [[HANDE]]<br />
# How to run PySCF or other [[Python software on Archer]]<br />
# How to run QChem on [[darwin]]<br />
# Where to get [[Travel Money]]<br />
<br />
= [[Archiving_data | Archiving data for the university repository]] =<br />
<br />
= [[Website_to_do | To-do list for the Thom Group Website]] =<br />
<br />
= [[Group_activities | Group Activities]] =<br />
<br />
= To-do list for the Wiki=<br />
<br />
- A pretty picture<br />
<br />
- A "How to:" page on setting up cygwin, ssh keys and general bash commands what are helpful<br />
<br />
- A "How to:" page on using qchem<br />
<br />
- A Pretty picture for the $wgLogo</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=HANDE&diff=432
HANDE
2019-02-05T16:38:16Z
<p>Van26: /* Github releases */</p>
<hr />
<div>Information about HANDE releases and running tests.<br />
<br />
<br />
== Github releases ==<br />
<br />
Releases are pushed to [https://www.github.com/hande-qmn/hande github] approx. every 6 months.<br />
* Create a new file in the release_notes folder in the documentation, e.g. v1.4.rst, to describe what features have been added, changed, removed and what bugs have been fixed since the last release. Do this on a branch, ideally do a small pull request, merge to (private) master.<br />
* Ideally, recreate the benchmarks for the testsuite. To save time: do one run in optimised/non-debug mode, then do the debug tests. Or do all in debug mode. Need to be able to run the FCI tests. Again, doing this on a branch is probably cleanest.<br />
* Merge the public branch into the private master to keep a single history.<br />
* Update file `tools/configurator.py` to say the next version (e.g. 1.4 instead of 1.3).<br />
* Tag this version as e.g. v1.4 (`git tag -a v1.4` - https://git-scm.com/book/en/v2/Git-Basics-Tagging).<br />
* Merge that updated private master into public master.<br />
* Update the hande-www repository to update the HANDE website. Update github documentation if required.<br />
<br />
== Buildbot ==<br />
<br />
The tests are run nightly by [http://www.cmth.ph.ic.ac.uk/buildbot/hande/grid buildbot]. To update the configuration, edit <br />
<pre><br />
hande_master@zeeman.cmth.ph.ic.ac.uk:hande/master.cfg<br />
</pre><br />
<br />
Remember to restart the buildbot afterwards: <br />
<pre><br />
buildbot restart<br />
</pre><br />
<br />
<br />
Other relevant accounts are the account the slaves connect to by ssh: hande@zeeman, and the account the CUC3 buildslave runs on: jss43@hypatia. This latter may need the buildslave restarted each time hypatia is rebooted:<br />
<pre><br />
buildslave start<br />
</pre><br />
<br />
<br />
== Website ==<br />
<br />
The [http://www.hande.org.uk website] uses rst and Nikola. The source on [https://www.github.com/hande-qmc/hande-www github]. To update, edit the rst files (currently there is only a main page: to create others simply add more files to the pages/ folder), commit the changes and run <br />
<pre><br />
nikola github_deploy<br />
</pre><br />
<br />
<br />
== Running the test suite on cerebro ==<br />
<br />
Make use of other people having done the work for you:<br />
<pre><br />
cd<br />
ln -s ~ajwt3/privatemodules<br />
</pre><br />
<br />
Then load these modules (to test with the tough gfortran compiler and mpi):<br />
<pre><br />
module load use.own<br />
<br />
module unload gcc<br />
module load gcc/6.4.0 <br />
<br />
module unload mpi<br />
module load mpi/openmpi/gnu6/3.0.0<br />
module load anaconda/python2/4.4.0 <br />
<br />
module unload lua<br />
module load lua/5.3.4/gcc-4.8.3 <br />
module load mkl/64/2017/0/4<br />
<br />
module unload trlan<br />
module load trlan/201009/gcc-6.4.0<br />
<br />
module unload hdf5<br />
module load hdf5/1.8.20/gcc-6.4.0<br />
</pre><br />
<br />
Compile HANDE with these files modified ("git diff") using config/gfortran.mkl.mpi.pop64:<br />
<pre><br />
diff --git a/config/gfortran.mkl.mpi.pop64 b/config/gfortran.mkl.mpi.pop64<br />
index 065d1a3..cf79d05 100644<br />
--- a/config/gfortran.mkl.mpi.pop64<br />
+++ b/config/gfortran.mkl.mpi.pop64<br />
@@ -1,5 +1,5 @@<br />
[DEFAULT]<br />
-include_f = -I $${HDF5_ROOT-/usr}/include -std=f2008ts<br />
+include_f = -I $${HDF5_ROOT}/include -std=f2008ts<br />
cppflags_opt = -DHAVE_SSE2 -DPARALLEL -DDET_SIZE=64 -DPOP_SIZE=64 -DDSFMT_MEXP=19937<br />
<br />
[main]<br />
@@ -7,7 +7,8 @@ fc = mpif90<br />
cc = mpicc<br />
cxx = mpiCC<br />
ld = mpif90<br />
-libs = -ltrlan_mpi -lmkl_scalapack_lp64 -Wl,--start-group -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group -lpthread -lstdc++ -lhdf5_fortran -luui<br />
+libs = -ltrlan_mpi ${MKLROOT}/lib/intel64/libmkl_blas95_lp64.a ${MKLROOT}/lib/intel64/libmkl_lapack95_lp64.a ${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_gf_lp64.a ${MKLROOT}/lib/intel64/libmkl_gnu_thread.a ${MKLROOT}/lib/intel64/libmkl_core.a ${MKLROOT}/lib/intel64/libmkl_blacs_openmpi_lp64.a -Wl,--end-group -lgomp -lpthread -lm -ldl -luuid -llua -lstdc++ -lhdf5_fortran<br />
f90_module_flag = -J<br />
<br />
[opt]<br />
diff --git a/test_suite/userconfig b/test_suite/userconfig<br />
index 80452b1..9c39799 100644<br />
--- a/test_suite/userconfig<br />
+++ b/test_suite/userconfig<br />
@@ -8,6 +8,7 @@ ignore_fields = time<br />
skip_program = grep<br />
skip_args = -i 'disabled at compile-time\|Fatal: not compiled with HDF5 support\|Running with .* threads\|Tried to pass logging options to a non-debug build'<br />
skip_cmd_template = tc.skip tc.args tc.test tc.error<br />
+launch_parallel = srun -N1 -p TEST -n tc.nprocs<br />
<br />
[user]<br />
diff = vimdiff<br />
</pre><br />
<br />
and then run the test suite with<br />
<pre><br />
../../testcode/bin/testcode.py -cpop64_mpi --total-processors=120 --processors=1<br />
</pre><br />
To run just one test, e.g. nh3.ccsdt.ppN.in,<br />
<pre><br />
srun -n4 -N1 ~/code/hande/bin/hande.x nh3.ccsdt.ppN.in<br />
</pre></div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=HANDE&diff=431
HANDE
2019-02-05T16:38:03Z
<p>Van26: /* Github releases */</p>
<hr />
<div>Information about HANDE releases and running tests.<br />
<br />
<br />
== Github releases ==<br />
<br />
Releases are pushed to [https://www.github.com/hande-qmn/hande github] approx. every 6 months.<br />
* Create a new file in the release_notes folder in the documentation, e.g. v1.4.rst, to describe what features have been added, changed, removed and what bugs have been fixed since the last release.<br />
Do this on a branch, ideally do a small pull request, merge to (private) master.<br />
* Ideally, recreate the benchmarks for the testsuite. To save time: do one run in optimised/non-debug mode, then do the debug tests. Or do all in debug mode. Need to be able to run the FCI tests.<br />
Again, doing this on a branch is probably cleanest.<br />
* Merge the public branch into the private master to keep a single history.<br />
* Update file `tools/configurator.py` to say the next version (e.g. 1.4 instead of 1.3).<br />
* Tag this version as e.g. v1.4 (`git tag -a v1.4` - https://git-scm.com/book/en/v2/Git-Basics-Tagging).<br />
* Merge that updated private master into public master.<br />
* Update the hande-www repository to update the HANDE website. Update github documentation if required.<br />
<br />
== Buildbot ==<br />
<br />
The tests are run nightly by [http://www.cmth.ph.ic.ac.uk/buildbot/hande/grid buildbot]. To update the configuration, edit <br />
<pre><br />
hande_master@zeeman.cmth.ph.ic.ac.uk:hande/master.cfg<br />
</pre><br />
<br />
Remember to restart the buildbot afterwards: <br />
<pre><br />
buildbot restart<br />
</pre><br />
<br />
<br />
Other relevant accounts are the account the slaves connect to by ssh: hande@zeeman, and the account the CUC3 buildslave runs on: jss43@hypatia. This latter may need the buildslave restarted each time hypatia is rebooted:<br />
<pre><br />
buildslave start<br />
</pre><br />
<br />
<br />
== Website ==<br />
<br />
The [http://www.hande.org.uk website] uses rst and Nikola. The source on [https://www.github.com/hande-qmc/hande-www github]. To update, edit the rst files (currently there is only a main page: to create others simply add more files to the pages/ folder), commit the changes and run <br />
<pre><br />
nikola github_deploy<br />
</pre><br />
<br />
<br />
== Running the test suite on cerebro ==<br />
<br />
Make use of other people having done the work for you:<br />
<pre><br />
cd<br />
ln -s ~ajwt3/privatemodules<br />
</pre><br />
<br />
Then load these modules (to test with the tough gfortran compiler and mpi):<br />
<pre><br />
module load use.own<br />
<br />
module unload gcc<br />
module load gcc/6.4.0 <br />
<br />
module unload mpi<br />
module load mpi/openmpi/gnu6/3.0.0<br />
module load anaconda/python2/4.4.0 <br />
<br />
module unload lua<br />
module load lua/5.3.4/gcc-4.8.3 <br />
module load mkl/64/2017/0/4<br />
<br />
module unload trlan<br />
module load trlan/201009/gcc-6.4.0<br />
<br />
module unload hdf5<br />
module load hdf5/1.8.20/gcc-6.4.0<br />
</pre><br />
<br />
Compile HANDE with these files modified ("git diff") using config/gfortran.mkl.mpi.pop64:<br />
<pre><br />
diff --git a/config/gfortran.mkl.mpi.pop64 b/config/gfortran.mkl.mpi.pop64<br />
index 065d1a3..cf79d05 100644<br />
--- a/config/gfortran.mkl.mpi.pop64<br />
+++ b/config/gfortran.mkl.mpi.pop64<br />
@@ -1,5 +1,5 @@<br />
[DEFAULT]<br />
-include_f = -I $${HDF5_ROOT-/usr}/include -std=f2008ts<br />
+include_f = -I $${HDF5_ROOT}/include -std=f2008ts<br />
cppflags_opt = -DHAVE_SSE2 -DPARALLEL -DDET_SIZE=64 -DPOP_SIZE=64 -DDSFMT_MEXP=19937<br />
<br />
[main]<br />
@@ -7,7 +7,8 @@ fc = mpif90<br />
cc = mpicc<br />
cxx = mpiCC<br />
ld = mpif90<br />
-libs = -ltrlan_mpi -lmkl_scalapack_lp64 -Wl,--start-group -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group -lpthread -lstdc++ -lhdf5_fortran -luui<br />
+libs = -ltrlan_mpi ${MKLROOT}/lib/intel64/libmkl_blas95_lp64.a ${MKLROOT}/lib/intel64/libmkl_lapack95_lp64.a ${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_gf_lp64.a ${MKLROOT}/lib/intel64/libmkl_gnu_thread.a ${MKLROOT}/lib/intel64/libmkl_core.a ${MKLROOT}/lib/intel64/libmkl_blacs_openmpi_lp64.a -Wl,--end-group -lgomp -lpthread -lm -ldl -luuid -llua -lstdc++ -lhdf5_fortran<br />
f90_module_flag = -J<br />
<br />
[opt]<br />
diff --git a/test_suite/userconfig b/test_suite/userconfig<br />
index 80452b1..9c39799 100644<br />
--- a/test_suite/userconfig<br />
+++ b/test_suite/userconfig<br />
@@ -8,6 +8,7 @@ ignore_fields = time<br />
skip_program = grep<br />
skip_args = -i 'disabled at compile-time\|Fatal: not compiled with HDF5 support\|Running with .* threads\|Tried to pass logging options to a non-debug build'<br />
skip_cmd_template = tc.skip tc.args tc.test tc.error<br />
+launch_parallel = srun -N1 -p TEST -n tc.nprocs<br />
<br />
[user]<br />
diff = vimdiff<br />
</pre><br />
<br />
and then run the test suite with<br />
<pre><br />
../../testcode/bin/testcode.py -cpop64_mpi --total-processors=120 --processors=1<br />
</pre><br />
To run just one test, e.g. nh3.ccsdt.ppN.in,<br />
<pre><br />
srun -n4 -N1 ~/code/hande/bin/hande.x nh3.ccsdt.ppN.in<br />
</pre></div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=HANDE&diff=430
HANDE
2019-02-05T16:37:17Z
<p>Van26: /* Github releases */</p>
<hr />
<div>Information about HANDE releases and running tests.<br />
<br />
<br />
== Github releases ==<br />
<br />
Releases are pushed to [https://www.github.com/hande-qmn/hande github] approx. every 6 months.<br />
- Create a new file in the release_notes folder in the documentation, e.g. v1.4.rst, to describe what features have been added, changed, removed and what bugs have been fixed since the last release.<br />
Do this on a branch, ideally do a small pull request, merge to (private) master.<br />
- Ideally, recreate the benchmarks for the testsuite. To save time: do one run in optimised/non-debug mode, then do the debug tests. Or do all in debug mode. Need to be able to run the FCI tests.<br />
Again, doing this on a branch is probably cleanest.<br />
- Merge the public branch into the private master to keep a single history.<br />
- Update file `tools/configurator.py` to say the next version (e.g. 1.4 instead of 1.3).<br />
- Tag this version as e.g. v1.4 (`git tag -a v1.4` - https://git-scm.com/book/en/v2/Git-Basics-Tagging).<br />
- Merge that updated private master into public master.<br />
- Update the hande-www repository to update the HANDE website. Update github documentation if required.<br />
<br />
== Buildbot ==<br />
<br />
The tests are run nightly by [http://www.cmth.ph.ic.ac.uk/buildbot/hande/grid buildbot]. To update the configuration, edit <br />
<pre><br />
hande_master@zeeman.cmth.ph.ic.ac.uk:hande/master.cfg<br />
</pre><br />
<br />
Remember to restart the buildbot afterwards: <br />
<pre><br />
buildbot restart<br />
</pre><br />
<br />
<br />
Other relevant accounts are the account the slaves connect to by ssh: hande@zeeman, and the account the CUC3 buildslave runs on: jss43@hypatia. This latter may need the buildslave restarted each time hypatia is rebooted:<br />
<pre><br />
buildslave start<br />
</pre><br />
<br />
<br />
== Website ==<br />
<br />
The [http://www.hande.org.uk website] uses rst and Nikola. The source on [https://www.github.com/hande-qmc/hande-www github]. To update, edit the rst files (currently there is only a main page: to create others simply add more files to the pages/ folder), commit the changes and run <br />
<pre><br />
nikola github_deploy<br />
</pre><br />
<br />
<br />
== Running the test suite on cerebro ==<br />
<br />
Make use of other people having done the work for you:<br />
<pre><br />
cd<br />
ln -s ~ajwt3/privatemodules<br />
</pre><br />
<br />
Then load these modules (to test with the tough gfortran compiler and mpi):<br />
<pre><br />
module load use.own<br />
<br />
module unload gcc<br />
module load gcc/6.4.0 <br />
<br />
module unload mpi<br />
module load mpi/openmpi/gnu6/3.0.0<br />
module load anaconda/python2/4.4.0 <br />
<br />
module unload lua<br />
module load lua/5.3.4/gcc-4.8.3 <br />
module load mkl/64/2017/0/4<br />
<br />
module unload trlan<br />
module load trlan/201009/gcc-6.4.0<br />
<br />
module unload hdf5<br />
module load hdf5/1.8.20/gcc-6.4.0<br />
</pre><br />
<br />
Compile HANDE with these files modified ("git diff") using config/gfortran.mkl.mpi.pop64:<br />
<pre><br />
diff --git a/config/gfortran.mkl.mpi.pop64 b/config/gfortran.mkl.mpi.pop64<br />
index 065d1a3..cf79d05 100644<br />
--- a/config/gfortran.mkl.mpi.pop64<br />
+++ b/config/gfortran.mkl.mpi.pop64<br />
@@ -1,5 +1,5 @@<br />
[DEFAULT]<br />
-include_f = -I $${HDF5_ROOT-/usr}/include -std=f2008ts<br />
+include_f = -I $${HDF5_ROOT}/include -std=f2008ts<br />
cppflags_opt = -DHAVE_SSE2 -DPARALLEL -DDET_SIZE=64 -DPOP_SIZE=64 -DDSFMT_MEXP=19937<br />
<br />
[main]<br />
@@ -7,7 +7,8 @@ fc = mpif90<br />
cc = mpicc<br />
cxx = mpiCC<br />
ld = mpif90<br />
-libs = -ltrlan_mpi -lmkl_scalapack_lp64 -Wl,--start-group -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group -lpthread -lstdc++ -lhdf5_fortran -luui<br />
+libs = -ltrlan_mpi ${MKLROOT}/lib/intel64/libmkl_blas95_lp64.a ${MKLROOT}/lib/intel64/libmkl_lapack95_lp64.a ${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_gf_lp64.a ${MKLROOT}/lib/intel64/libmkl_gnu_thread.a ${MKLROOT}/lib/intel64/libmkl_core.a ${MKLROOT}/lib/intel64/libmkl_blacs_openmpi_lp64.a -Wl,--end-group -lgomp -lpthread -lm -ldl -luuid -llua -lstdc++ -lhdf5_fortran<br />
f90_module_flag = -J<br />
<br />
[opt]<br />
diff --git a/test_suite/userconfig b/test_suite/userconfig<br />
index 80452b1..9c39799 100644<br />
--- a/test_suite/userconfig<br />
+++ b/test_suite/userconfig<br />
@@ -8,6 +8,7 @@ ignore_fields = time<br />
skip_program = grep<br />
skip_args = -i 'disabled at compile-time\|Fatal: not compiled with HDF5 support\|Running with .* threads\|Tried to pass logging options to a non-debug build'<br />
skip_cmd_template = tc.skip tc.args tc.test tc.error<br />
+launch_parallel = srun -N1 -p TEST -n tc.nprocs<br />
<br />
[user]<br />
diff = vimdiff<br />
</pre><br />
<br />
and then run the test suite with<br />
<pre><br />
../../testcode/bin/testcode.py -cpop64_mpi --total-processors=120 --processors=1<br />
</pre><br />
To run just one test, e.g. nh3.ccsdt.ppN.in,<br />
<pre><br />
srun -n4 -N1 ~/code/hande/bin/hande.x nh3.ccsdt.ppN.in<br />
</pre></div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Main_Page&diff=419
Main Page
2018-10-31T11:54:18Z
<p>Van26: /* Michaelmas 2018 */</p>
<hr />
<div>Hello, Guten Abend, and Bienvenue to the new Thom Group Wiki. (Apparently evenings are good times to read the Wiki.)<br />
<br />
In this Wiki you can find various pieces of useful information, such as when group meetings are, who is going to bring cake, how to run a particular calculation or perform a certain computer trick, who's using which computer in the group, and so on. You can also see how fun we are as a group by looking at our various photos.<br />
<br />
=Group Calendar=<br />
https://calendar.google.com/calendar/render?mode=day&date=20160601T153539#main_7%7Cday-1+23745+23745+23745<br />
<br />
{{Special:IframePage}}<br />
<br />
=Group Meetings=<br />
<br />
Past Group Meetings [[Past Group Meetings|here]].<br />
==Lent Term 2018==<br />
{|<br />
|+<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|22nd January 2018 || Letitia || Bang<br />
|-<br />
|5th February 2018 || Alex ||<br />
|-<br />
|19th February 2018 || Flash talks || Alex<br />
|-<br />
|5th March 2018 || [Electronic Structure meeting]<br />
|-<br />
|19th March 2018 || [Scientific Computing Day]<br />
|}<br />
<br />
==Easter Term 2018==<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|7th May 2018 || Letitia - Alex and Sav no longer in Crete that day. || Alex to bring Greek gifts<br />
|-<br />
|14th May 2018 || David<br />
|-<br />
|4th June 2018 || Bang<br />
|-<br />
|11th June 2018 || Verena (cancelled)<br />
|}<br />
<br />
==Long Vacation 2018==<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|'''3.30pm Tue''' 28th August 2018 || Jirka || Bang<br />
|-<br />
|Mon 10th September 2018 || Verena & Charlie || Alex<br />
|-<br />
|'''Tue''' 25th September 2018 || Richard & Ian<br />
|}<br />
<br />
==Michaelmas 2018==<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|1st October 2018 || Bang || <br />
|-<br />
|15th October 2018 || Alex T || Verena<br />
|-<br />
|30th October 2018 || David || Alex<br />
|-<br />
|12th November 2018 || [Alex T away]<br />
|-<br />
|26th November 2018 || <br />
|}<br />
<br />
= [[Group_List | Group List]] =<br />
An up to date list of group members is also available here: http://www.ch.cam.ac.uk/group/thom.<br />
<br />
[[File:AJWT_Group_photo-5470_taken_by_Nathan_Pitt_University_of_Cambridge.jpg|500px|thumb|center|Thom Group photo - taken by Nathan Pitt, ©University of Cambridge, November 2017]]<br />
<br />
= [[Computer_List | Computer List]] =<br />
- Group computers available.<br />
<br />
= [[Introduction | Introduction to basic shell commands]] = <br />
- There are a number of tutorials available which document basic operations that are useful including:<br />
<br />
# General bash commands<br />
# Setting up cygwin<br />
# Setting up [https://git-scm.com/book/en/v2/Git-on-the-Server-Generating-Your-SSH-Public-Key ssh keys] and general bash commands what are helpful<br />
# using [[GIT]]<br />
# Useful cerebro queue commands<br />
# Some [[vim]] tidbits<br />
<br />
Currently undergoing construction.<br />
<br />
= Useful Software =<br />
# Using [[QChem]]<br />
# Using [[QCMagic]]<br />
# [[SimpleDMC]]<br />
# [[MRCC]]<br />
<br />
= Useful Information =<br />
# Guidelines on [[Code Review]]<br />
# How to do things relating to [[HANDE]]<br />
# How to run PySCF or other [[Python software on Archer]]<br />
# How to run QChem on [[darwin]]<br />
# Where to get [[Travel Money]]<br />
<br />
= [[Archiving_data | Archiving data for the university repository]] =<br />
<br />
= [[Website_to_do | To-do list for the Thom Group Website]] =<br />
<br />
= [[Group_activities | Group Activities]] =<br />
<br />
= To-do list for the Wiki=<br />
<br />
- A pretty picture<br />
<br />
- A "How to:" page on setting up cygwin, ssh keys and general bash commands what are helpful<br />
<br />
- A "How to:" page on using qchem<br />
<br />
- A Pretty picture for the $wgLogo</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Main_Page&diff=418
Main Page
2018-10-08T15:48:33Z
<p>Van26: /* Michaelmas 2018 */</p>
<hr />
<div>Hello, Guten Abend, and Bienvenue to the new Thom Group Wiki. (Apparently evenings are good times to read the Wiki.)<br />
<br />
In this Wiki you can find various pieces of useful information, such as when group meetings are, who is going to bring cake, how to run a particular calculation or perform a certain computer trick, who's using which computer in the group, and so on. You can also see how fun we are as a group by looking at our various photos.<br />
<br />
=Group Calendar=<br />
https://calendar.google.com/calendar/render?mode=day&date=20160601T153539#main_7%7Cday-1+23745+23745+23745<br />
<br />
{{Special:IframePage}}<br />
<br />
=Group Meetings=<br />
<br />
Past Group Meetings [[Past Group Meetings|here]].<br />
==Lent Term 2018==<br />
{|<br />
|+<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|22nd January 2018 || Letitia || Bang<br />
|-<br />
|5th February 2018 || Alex ||<br />
|-<br />
|19th February 2018 || Flash talks || Alex<br />
|-<br />
|5th March 2018 || [Electronic Structure meeting]<br />
|-<br />
|19th March 2018 || [Scientific Computing Day]<br />
|}<br />
<br />
==Easter Term 2018==<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|7th May 2018 || Letitia - Alex and Sav no longer in Crete that day. || Alex to bring Greek gifts<br />
|-<br />
|14th May 2018 || David<br />
|-<br />
|4th June 2018 || Bang<br />
|-<br />
|11th June 2018 || Verena (cancelled)<br />
|}<br />
<br />
==Long Vacation 2018==<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|'''3.30pm Tue''' 28th August 2018 || Jirka || Bang<br />
|-<br />
|Mon 10th September 2018 || Verena & Charlie || Alex<br />
|-<br />
|'''Tue''' 25th September 2018 || Richard & Ian<br />
|}<br />
<br />
==Michaelmas 2018==<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|1st October 2018 || Bang || <br />
|-<br />
|15th October 2018 || Alex T ||<br />
|-<br />
|30th October 2018 || David ||<br />
|-<br />
|12th November 2018 || [Alex T away]<br />
|-<br />
|26th November 2018 || <br />
|}<br />
<br />
= [[Group_List | Group List]] =<br />
An up to date list of group members is also available here: http://www.ch.cam.ac.uk/group/thom.<br />
<br />
[[File:AJWT_Group_photo-5470_taken_by_Nathan_Pitt_University_of_Cambridge.jpg|500px|thumb|center|Thom Group photo - taken by Nathan Pitt, ©University of Cambridge, November 2017]]<br />
<br />
= [[Computer_List | Computer List]] =<br />
- Group computers available.<br />
<br />
= [[Introduction | Introduction to basic shell commands]] = <br />
- There are a number of tutorials available which document basic operations that are useful including:<br />
<br />
# General bash commands<br />
# Setting up cygwin<br />
# Setting up [https://git-scm.com/book/en/v2/Git-on-the-Server-Generating-Your-SSH-Public-Key ssh keys] and general bash commands what are helpful<br />
# using [[GIT]]<br />
# Useful cerebro queue commands<br />
# Some [[vim]] tidbits<br />
<br />
Currently undergoing construction.<br />
<br />
= Useful Software =<br />
# Using [[QChem]]<br />
# Using [[QCMagic]]<br />
# [[SimpleDMC]]<br />
# [[MRCC]]<br />
<br />
= Useful Information =<br />
# Guidelines on [[Code Review]]<br />
# How to do things relating to [[HANDE]]<br />
# How to run PySCF or other [[Python software on Archer]]<br />
# How to run QChem on [[darwin]]<br />
# Where to get [[Travel Money]]<br />
<br />
= [[Archiving_data | Archiving data for the university repository]] =<br />
<br />
= [[Website_to_do | To-do list for the Thom Group Website]] =<br />
<br />
= [[Group_activities | Group Activities]] =<br />
<br />
= To-do list for the Wiki=<br />
<br />
- A pretty picture<br />
<br />
- A "How to:" page on setting up cygwin, ssh keys and general bash commands what are helpful<br />
<br />
- A "How to:" page on using qchem<br />
<br />
- A Pretty picture for the $wgLogo</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Python_software_on_Archer&diff=409
Python software on Archer
2018-08-15T11:24:04Z
<p>Van26: </p>
<hr />
<div>For running Python on work nodes on Archer, there are python-compute (native) and anaconda-compute modules available. Users are discouraged from using anaconda-compute because it is not optimised for running on Archer. There are some preinstalled packages for python-compute and they begin with pc-. For installation of additional packages, virtual environments are encouraged.<br />
<br />
For more info see: http://www.archer.ac.uk/documentation/user-guide/python.php<br />
<br />
When compiling Python software (like PySCF) Archer by default builds all libraries as static libraries. This leads to errors like:<br />
<br />
ImportError Cannot import name ...<br />
<br />
or<br />
File "/work/y07/y07/cse/numpy/1.9.2-libsci/lib/python2.7/site-packages/numpy/ctypeslib.py", line 128, in load_library<br />
raise OSError("no file with expected extension")<br />
OSError: no file with expected extension<br />
<br />
and other errors.<br />
<br />
To prevent dynamic libraries from becoming static you must:<br />
<br />
export CRAYPE_LINK_TYPE=dynamic<br />
<br />
before the compilation. For more information see: http://www.archer.ac.uk/documentation/user-guide/development.php#sec-4.6<br />
<br />
<br />
== When installing pyscf and in the submission script: ==<br />
<br />
<br />
1) Load python and all modules supplied centrally (and load them in your submission script)<br />
module load python-compute<br />
module load pc-numpy<br />
module load pc-scipy<br />
module load pc-ase<br />
<br />
2) Enter virtual environment containing all additional modules (AFTER loading python and the central modules)<br />
source /work/e507/e507/ap837/code/venv_pyscf/bin/activate<br />
[for AJWT this was in /fs2/e507/e507/...]<br />
<br />
3) Now use pip install for the rest (only needed once, when setting up):<br />
export CRAYPE_LINK_TYPE=dynamic<br />
pip install pyscf<br />
pip install unittest2<br />
<br />
4) Create a tmp folder in the work directory and set the environmental variable to point to it in the submission script. The compute nodes do not have access to the regular tmp folders.<br />
export TMPDIR=/work/e507/e507/ap837/tmp<br />
<br />
5) Use aprun to run the job, otherwise it will run only on the shared job launcher node and not on the compute nodes.<br />
<br />
6) If code uses intel libraries: (errors like:<br />
OSError: libmkl_intel_lp64.so: cannot open shared object file: No such file or directory<br />
OSError: libiomp5.so: cannot open shared object file: No such file or directory<br />
) do:<br />
source /opt/intel/bin/compilervars.sh intel64<br />
<br />
7) When using numpy, the following error may occur:<br />
Intel MKL FATAL ERROR: Cannot load libmkl_avx.so or libmkl_def.so<br />
Tha solution is to do:<br />
export LD_PRELOAD=/opt/intel/mkl/lib/intel64/libmkl_core.so:/opt/intel/mkl/lib/intel64/libmkl_sequential.so<br />
as found here http://debugjournal.tumblr.com/post/98401758462/intel-mkl-dynamic-link-library-error.<br />
<br />
== Setting up virtual environment for PySCF ==<br />
In this order:<br />
<br />
1) Load modules<br />
<br />
module load python-compute<br />
<br />
[2) Create virtual environment]<br />
<br />
cd ~/work<br />
virtualenv --system-site-packages pyscfEnv<br />
<br />
This will print out a directory for the virtualenv installation which will hopefully be like the one below (with $USER changed)<br />
/work/e507/e507/$USER/pyscfEnv/bin/activate<br />
<br />
3) Enter virtual environment<br />
<br />
source /work/e507/e507/$USER/pyscfEnv/bin/activate<br />
export CRAYPE_LINK_TYPE=dynamic</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=HANDE&diff=392
HANDE
2018-05-08T15:59:06Z
<p>Van26: /* Running the test suite on cerebro */</p>
<hr />
<div>Information about HANDE releases and running tests.<br />
<br />
<br />
== Github releases ==<br />
<br />
Releases are pushed to [https://www.github.com/hande-qmn/hande github] approx. every 6 months. Merge the public branch into the private master to keep a single history:<br />
<br />
<pre><br />
git remote add github git@github.com:hande-qmc/hande<br />
git fetch github<br />
git checkout -tb github-master github/master<br />
git config remote.github.push github-master:master<br />
<br />
git checkout master<br />
git merge github/master --strategy=ours<br />
git tag v1.3<br />
git co -B github-master<br />
git push<br />
</pre><br />
<br />
(Remember to appropriately update the version information in environment_report.F90, and test benchmarks should also be regenerated prior to the release.)<br />
<br />
In between releases, bug-fix commits from the private (development) repository are applied to the public branch (if the underlying bug is present in the public release):<br />
<br />
<pre><br />
git rebase --preserve-merges --onto github-master HEAD^ HEAD<br />
git co -B github-master<br />
git push<br />
</pre><br />
<br />
<br />
== Buildbot ==<br />
<br />
The tests are run nightly by [http://www.cmth.ph.ic.ac.uk/buildbot/hande/grid buildbot]. To update the configuration, edit <br />
<pre><br />
hande_master@zeeman.cmth.ph.ic.ac.uk:hande/master.cfg<br />
</pre><br />
<br />
Remember to restart the buildbot afterwards: <br />
<pre><br />
buildbot restart<br />
</pre><br />
<br />
<br />
Other relevant accounts are the account the slaves connect to by ssh: hande@zeeman, and the account the CUC3 buildslave runs on: jss43@hypatia. This latter may need the buildslave restarted each time hypatia is rebooted:<br />
<pre><br />
buildslave start<br />
</pre><br />
<br />
<br />
== Website ==<br />
<br />
The [http://www.hande.org.uk website] uses rst and Nikola. The source on [https://www.github.com/hande-qmc/hande-www github]. To update, edit the rst files (currently there is only a main page: to create others simply add more files to the pages/ folder), commit the changes and run <br />
<pre><br />
nikola github_deploy<br />
</pre><br />
<br />
<br />
== Running the test suite on cerebro ==<br />
<br />
Make use of other people having done the work for you:<br />
<pre><br />
cd<br />
ln -s ~ajwt3/privatemodules<br />
</pre><br />
<br />
Then load these modules (to test with the tough gfortran compiler and mpi):<br />
<pre><br />
module load use.own<br />
<br />
module unload gcc<br />
module load gcc/6.4.0 <br />
<br />
module unload mpi<br />
module load mpi/openmpi/gnu6/3.0.0<br />
module load anaconda/python2/4.4.0 <br />
<br />
module unload lua<br />
module load lua/5.3.4/gcc-4.8.3 <br />
module load mkl/64/2017/0/4<br />
<br />
module unload trlan<br />
module load trlan/201009/gcc-6.4.0<br />
<br />
module unload hdf5<br />
module load hdf5/1.8.20/gcc-6.4.0<br />
</pre><br />
<br />
Compile HANDE with these files modified ("git diff") using config/gfortran.mkl.mpi.pop64:<br />
<pre><br />
diff --git a/config/gfortran.mkl.mpi.pop64 b/config/gfortran.mkl.mpi.pop64<br />
index 065d1a3..cf79d05 100644<br />
--- a/config/gfortran.mkl.mpi.pop64<br />
+++ b/config/gfortran.mkl.mpi.pop64<br />
@@ -1,5 +1,5 @@<br />
[DEFAULT]<br />
-include_f = -I $${HDF5_ROOT-/usr}/include -std=f2008ts<br />
+include_f = -I $${HDF5_ROOT}/include -std=f2008ts<br />
cppflags_opt = -DHAVE_SSE2 -DPARALLEL -DDET_SIZE=64 -DPOP_SIZE=64 -DDSFMT_MEXP=19937<br />
<br />
[main]<br />
@@ -7,7 +7,8 @@ fc = mpif90<br />
cc = mpicc<br />
cxx = mpiCC<br />
ld = mpif90<br />
-libs = -ltrlan_mpi -lmkl_scalapack_lp64 -Wl,--start-group -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group -lpthread -lstdc++ -lhdf5_fortran -luui<br />
+libs = -ltrlan_mpi ${MKLROOT}/lib/intel64/libmkl_blas95_lp64.a ${MKLROOT}/lib/intel64/libmkl_lapack95_lp64.a ${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_gf_lp64.a ${MKLROOT}/lib/intel64/libmkl_gnu_thread.a ${MKLROOT}/lib/intel64/libmkl_core.a ${MKLROOT}/lib/intel64/libmkl_blacs_openmpi_lp64.a -Wl,--end-group -lgomp -lpthread -lm -ldl -luuid -llua -lstdc++ -lhdf5_fortran<br />
f90_module_flag = -J<br />
<br />
[opt]<br />
diff --git a/test_suite/userconfig b/test_suite/userconfig<br />
index 80452b1..9c39799 100644<br />
--- a/test_suite/userconfig<br />
+++ b/test_suite/userconfig<br />
@@ -8,6 +8,7 @@ ignore_fields = time<br />
skip_program = grep<br />
skip_args = -i 'disabled at compile-time\|Fatal: not compiled with HDF5 support\|Running with .* threads\|Tried to pass logging options to a non-debug build'<br />
skip_cmd_template = tc.skip tc.args tc.test tc.error<br />
+launch_parallel = srun -N1 -p TEST -n tc.nprocs<br />
<br />
[user]<br />
diff = vimdiff<br />
</pre><br />
<br />
and then run the test suite with<br />
<pre><br />
../../testcode/bin/testcode.py -cpop64_mpi --total-processors=120 --processors=1<br />
</pre><br />
To run just one test, e.g. nh3.ccsdt.ppN.in,<br />
<pre><br />
srun -n4 -N1 ~/code/hande/bin/hande.x nh3.ccsdt.ppN.in<br />
</pre></div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=HANDE&diff=391
HANDE
2018-05-08T15:57:23Z
<p>Van26: </p>
<hr />
<div>Information about HANDE releases and running tests.<br />
<br />
<br />
== Github releases ==<br />
<br />
Releases are pushed to [https://www.github.com/hande-qmn/hande github] approx. every 6 months. Merge the public branch into the private master to keep a single history:<br />
<br />
<pre><br />
git remote add github git@github.com:hande-qmc/hande<br />
git fetch github<br />
git checkout -tb github-master github/master<br />
git config remote.github.push github-master:master<br />
<br />
git checkout master<br />
git merge github/master --strategy=ours<br />
git tag v1.3<br />
git co -B github-master<br />
git push<br />
</pre><br />
<br />
(Remember to appropriately update the version information in environment_report.F90, and test benchmarks should also be regenerated prior to the release.)<br />
<br />
In between releases, bug-fix commits from the private (development) repository are applied to the public branch (if the underlying bug is present in the public release):<br />
<br />
<pre><br />
git rebase --preserve-merges --onto github-master HEAD^ HEAD<br />
git co -B github-master<br />
git push<br />
</pre><br />
<br />
<br />
== Buildbot ==<br />
<br />
The tests are run nightly by [http://www.cmth.ph.ic.ac.uk/buildbot/hande/grid buildbot]. To update the configuration, edit <br />
<pre><br />
hande_master@zeeman.cmth.ph.ic.ac.uk:hande/master.cfg<br />
</pre><br />
<br />
Remember to restart the buildbot afterwards: <br />
<pre><br />
buildbot restart<br />
</pre><br />
<br />
<br />
Other relevant accounts are the account the slaves connect to by ssh: hande@zeeman, and the account the CUC3 buildslave runs on: jss43@hypatia. This latter may need the buildslave restarted each time hypatia is rebooted:<br />
<pre><br />
buildslave start<br />
</pre><br />
<br />
<br />
== Website ==<br />
<br />
The [http://www.hande.org.uk website] uses rst and Nikola. The source on [https://www.github.com/hande-qmc/hande-www github]. To update, edit the rst files (currently there is only a main page: to create others simply add more files to the pages/ folder), commit the changes and run <br />
<pre><br />
nikola github_deploy<br />
</pre><br />
<br />
<br />
== Running the test suite on cerebro ==<br />
<br />
Make use of other people having done the work for you:<br />
<pre><br />
cd<br />
ln -s ~ajwt3/privatemodules<br />
</pre><br />
<br />
Then load these modules (to test with the tough gfortran compiler and mpi):<br />
<pre><br />
module load use.own<br />
<br />
module unload gcc<br />
module load gcc/6.4.0 <br />
<br />
module unload mpi<br />
module load mpi/openmpi/gnu6/3.0.0<br />
module load anaconda/python2/4.4.0 <br />
<br />
module unload lua<br />
module load lua/5.3.4/gcc-4.8.3 <br />
module load mkl/64/2017/0/4<br />
<br />
module unload trlan<br />
module load trlan/201009/gcc-6.4.0<br />
<br />
module unload hdf5<br />
module load hdf5/1.8.20/gcc-6.4.0<br />
</pre><br />
<br />
Compile HANDE with these files modified ("git diff"):<br />
<pre><br />
diff --git a/config/gfortran.mkl.mpi.pop64 b/config/gfortran.mkl.mpi.pop64<br />
index 065d1a3..cf79d05 100644<br />
--- a/config/gfortran.mkl.mpi.pop64<br />
+++ b/config/gfortran.mkl.mpi.pop64<br />
@@ -1,5 +1,5 @@<br />
[DEFAULT]<br />
-include_f = -I $${HDF5_ROOT-/usr}/include -std=f2008ts<br />
+include_f = -I $${HDF5_ROOT}/include -std=f2008ts<br />
cppflags_opt = -DHAVE_SSE2 -DPARALLEL -DDET_SIZE=64 -DPOP_SIZE=64 -DDSFMT_MEXP=19937<br />
<br />
[main]<br />
@@ -7,7 +7,8 @@ fc = mpif90<br />
cc = mpicc<br />
cxx = mpiCC<br />
ld = mpif90<br />
-libs = -ltrlan_mpi -lmkl_scalapack_lp64 -Wl,--start-group -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group -lpthread -lstdc++ -lhdf5_fortran -luui<br />
+libs = -ltrlan_mpi ${MKLROOT}/lib/intel64/libmkl_blas95_lp64.a ${MKLROOT}/lib/intel64/libmkl_lapack95_lp64.a ${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_gf_lp64.a ${MKLROOT}/lib/intel64/libmkl_gnu_thread.a ${MKLROOT}/lib/intel64/libmkl_core.a ${MKLROOT}/lib/intel64/libmkl_blacs_openmpi_lp64.a -Wl,--end-group -lgomp -lpthread -lm -ldl -luuid -llua -lstdc++ -lhdf5_fortran<br />
f90_module_flag = -J<br />
<br />
[opt]<br />
diff --git a/test_suite/userconfig b/test_suite/userconfig<br />
index 80452b1..9c39799 100644<br />
--- a/test_suite/userconfig<br />
+++ b/test_suite/userconfig<br />
@@ -8,6 +8,7 @@ ignore_fields = time<br />
skip_program = grep<br />
skip_args = -i 'disabled at compile-time\|Fatal: not compiled with HDF5 support\|Running with .* threads\|Tried to pass logging options to a non-debug build'<br />
skip_cmd_template = tc.skip tc.args tc.test tc.error<br />
+launch_parallel = srun -N1 -p TEST -n tc.nprocs<br />
<br />
[user]<br />
diff = vimdiff<br />
</pre><br />
<br />
and then run the test suite with<br />
<pre><br />
../../testcode/bin/testcode.py -cpop64_mpi --total-processors=120 --processors=1<br />
</pre><br />
To run just one test, e.g. nh3.ccsdt.ppN.in,<br />
<pre><br />
srun -n4 -N1 ~/code/hande/bin/hande.x nh3.ccsdt.ppN.in<br />
</pre></div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Main_Page&diff=390
Main Page
2018-05-08T15:49:49Z
<p>Van26: /* Useful Information */</p>
<hr />
<div>Hello, Guten Abend, and Bienvenue to the new Thom Group Wiki. (Apparently evenings are good times to read the Wiki.)<br />
<br />
In this Wiki you can find various pieces of useful information, such as when group meetings are, who is going to bring cake, how to run a particular calculation or perform a certain computer trick, who's using which computer in the group, and so on. You can also see how fun we are as a group by looking at our various photos.<br />
<br />
=Group Calendar=<br />
https://calendar.google.com/calendar/render?mode=day&date=20160601T153539#main_7%7Cday-1+23745+23745+23745<br />
<br />
{{Special:IframePage}}<br />
<br />
=Group Meetings=<br />
<br />
Past Group Meetings [[Past Group Meetings|here]].<br />
==Lent Term 2018==<br />
{|<br />
|+<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|22nd January 2018 || Letitia || Bang<br />
|-<br />
|5th February 2018 || Alex ||<br />
|-<br />
|19th February 2018 || Flash talks || Alex<br />
|-<br />
|5th March 2018 || [Electronic Structure meeting]<br />
|-<br />
|19th March 2018 || [Scientific Computing Day]<br />
|}<br />
<br />
==Easter Term 2018==<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|7th May 2018 || Letitia - Alex and Sav no longer in Crete that day. || Alex to bring Greek gifts<br />
|-<br />
|14th May 2018 || David<br />
|-<br />
|4th June 2018 || Bang<br />
|-<br />
|11th June 2018 || Verena<br />
|}<br />
<br />
= [[Group_List | Group List]] =<br />
An up to date list of group members is also available here: http://www.ch.cam.ac.uk/group/thom.<br />
<br />
[[File:AJWT_Group_photo-5470_taken_by_Nathan_Pitt_University_of_Cambridge.jpg|500px|thumb|center|Thom Group photo - taken by Nathan Pitt, ©University of Cambridge, November 2017]]<br />
<br />
= [[Computer_List | Computer List]] =<br />
- Group computers available.<br />
<br />
= [[Introduction | Introduction to basic shell commands]] = <br />
- There are a number of tutorials available which document basic operations that are useful including:<br />
<br />
# General bash commands<br />
# Setting up cygwin<br />
# Setting up [https://git-scm.com/book/en/v2/Git-on-the-Server-Generating-Your-SSH-Public-Key ssh keys] and general bash commands what are helpful<br />
# using [[GIT]]<br />
# Useful cerebro queue commands<br />
# Some [[vim]] tidbits<br />
<br />
Currently undergoing construction.<br />
<br />
= Useful Software =<br />
# Using QChem<br />
# Using [[QCMagic]]<br />
# [[SimpleDMC]]<br />
# [[MRCC]]<br />
<br />
= Useful Information =<br />
# Guidelines on [[Code Review]]<br />
# How to do things relating to [[HANDE]]<br />
# How to run PySCF or other [[Python software on Archer]]<br />
# How to run QChem on [[darwin]]<br />
# Where to get [[Travel Money]]<br />
<br />
= [[Archiving_data | Archiving data for the university repository]] =<br />
<br />
= [[Website_to_do | To-do list for the Thom Group Website]] =<br />
<br />
= [[Group_activities | Group Activities]] =<br />
<br />
= To-do list for the Wiki=<br />
<br />
- A pretty picture<br />
<br />
- A "How to:" page on setting up cygwin, ssh keys and general bash commands what are helpful<br />
<br />
- A "How to:" page on using qchem<br />
<br />
- A Pretty picture for the $wgLogo</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=HANDE&diff=388
HANDE
2018-04-10T11:10:25Z
<p>Van26: </p>
<hr />
<div>Information about HANDE releases and suchlike.<br />
<br />
<br />
== Github releases ==<br />
<br />
Releases are pushed to [https://www.github.com/hande-qmn/hande github] approx. every 6 months. Merge the public branch into the private master to keep a single history:<br />
<br />
<pre><br />
git remote add github git@github.com:hande-qmc/hande<br />
git fetch github<br />
git checkout -tb github-master github/master<br />
git config remote.github.push github-master:master<br />
<br />
git checkout master<br />
git merge github/master --strategy=ours<br />
git tag v1.3<br />
git co -B github-master<br />
git push<br />
</pre><br />
<br />
(Remember to appropriately update the version information in environment_report.F90, and test benchmarks should also be regenerated prior to the release.)<br />
<br />
In between releases, bug-fix commits from the private (development) repository are applied to the public branch (if the underlying bug is present in the public release):<br />
<br />
<pre><br />
git rebase --preserve-merges --onto github-master HEAD^ HEAD<br />
git co -B github-master<br />
git push<br />
</pre><br />
<br />
<br />
== Buildbot ==<br />
<br />
The tests are run nightly by [http://www.cmth.ph.ic.ac.uk/buildbot/hande/grid buildbot]. To update the configuration, edit <br />
<pre><br />
hande_master@zeeman.cmth.ph.ic.ac.uk:hande/master.cfg<br />
</pre><br />
<br />
Remember to restart the buildbot afterwards: <br />
<pre><br />
buildbot restart<br />
</pre><br />
<br />
<br />
Other relevant accounts are the account the slaves connect to by ssh: hande@zeeman, and the account the CUC3 buildslave runs on: jss43@hypatia. This latter may need the buildslave restarted each time hypatia is rebooted:<br />
<pre><br />
buildslave start<br />
</pre><br />
<br />
<br />
== Website ==<br />
<br />
The [http://www.hande.org.uk website] uses rst and Nikola. The source on [https://www.github.com/hande-qmc/hande-www github]. To update, edit the rst files (currently there is only a main page: to create others simply add more files to the pages/ folder), commit the changes and run <br />
<pre><br />
nikola github_deploy<br />
</pre></div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=HANDE&diff=387
HANDE
2018-04-10T11:08:53Z
<p>Van26: </p>
<hr />
<div>Information about HANDE releases and suchlike.<br />
<br />
<br />
== Github releases ==<br />
<br />
Releases are pushed to [https://www.github.com/hande-qmn/hande github] approx. every 6 months. Merge the public branch into the private master to keep a single history:<br />
<br />
<pre><br />
git remote add github git@github.com:hande-qmc/hande<br />
git fetch github<br />
git checkout -tb github-master github/master<br />
git config remote.github.push github-master:master<br />
<br />
git merge github/master --strategy=ours<br />
git tag v1.3<br />
git co -B github-master<br />
git push<br />
</pre><br />
<br />
(Remember to appropriately update the version information in environment_report.F90, and test benchmarks should also be regenerated prior to the release.)<br />
<br />
In between releases, bug-fix commits from the private (development) repository are applied to the public branch (if the underlying bug is present in the public release):<br />
<br />
<pre><br />
git rebase --preserve-merges --onto github-master HEAD^ HEAD<br />
git co -B github-master<br />
git push<br />
</pre><br />
<br />
<br />
== Buildbot ==<br />
<br />
The tests are run nightly by [http://www.cmth.ph.ic.ac.uk/buildbot/hande/grid buildbot]. To update the configuration, edit <br />
<pre><br />
hande_master@zeeman.cmth.ph.ic.ac.uk:hande/master.cfg<br />
</pre><br />
<br />
Remember to restart the buildbot afterwards: <br />
<pre><br />
buildbot restart<br />
</pre><br />
<br />
<br />
Other relevant accounts are the account the slaves connect to by ssh: hande@zeeman, and the account the CUC3 buildslave runs on: jss43@hypatia. This latter may need the buildslave restarted each time hypatia is rebooted:<br />
<pre><br />
buildslave start<br />
</pre><br />
<br />
<br />
== Website ==<br />
<br />
The [http://www.hande.org.uk website] uses rst and Nikola. The source on [https://www.github.com/hande-qmc/hande-www github]. To update, edit the rst files (currently there is only a main page: to create others simply add more files to the pages/ folder), commit the changes and run <br />
<pre><br />
nikola github_deploy<br />
</pre></div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=386
Computer and Storage List
2018-04-08T16:59:52Z
<p>Van26: </p>
<hr />
<div>{|<br />
!name<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
|-<br />
|carpathia<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 14.04.3<br />
|-<br />
|liminal<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|-<br />
|hypatia<br />
|Ruth<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 16.04<br />
|-<br />
|serenity<br />
|Jonathan<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|CentOS 6<br />
|-<br />
|sandstone<br />
|Charlie<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 14.04.3<br />
|-<br />
|gritstone<br />
|Verena<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 16.04.4<br />
|-<br />
|moonraker<br />
|Letitia<br />
|4<br />
|Intel(R) Xeon(R) E3-1270 v5 CPU @ 3.66GHz<br />
|64GB<br />
|Ubuntu 16.04<br />
|-<br />
|obsidian<br />
|Hugh<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 16.04<br />
|-<br />
|hylas<br />
|Sav<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 16.04<br />
|-<br />
|chucksty<br />
|David<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|-<br />
|chesterian<br />
|Bang<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|-<br />
|cerebro<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|24GB<br />
64GB<br />
|Linux 2.6</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=385
Computer and Storage List
2018-04-06T09:51:26Z
<p>Van26: </p>
<hr />
<div>{|<br />
!name<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
|-<br />
|carpathia<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 14.04.3<br />
|-<br />
|liminal<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|-<br />
|hypatia<br />
|Ruth<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 16.04<br />
|-<br />
|serenity<br />
|Jonathan<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|CentOS 6<br />
|-<br />
|sandstone<br />
|Charlie<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 14.04.3<br />
|-<br />
|gritstone<br />
|Verena<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 16.04<br />
|-<br />
|moonraker<br />
|Letitia<br />
|4<br />
|Intel(R) Xeon(R) E3-1270 v5 CPU @ 3.66GHz<br />
|64GB<br />
|Ubuntu 16.04<br />
|-<br />
|obsidian<br />
|Hugh<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 16.04<br />
|-<br />
|hylas<br />
|Sav<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 16.04<br />
|-<br />
|chucksty<br />
|David<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|-<br />
|chesterian<br />
|Bang<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|-<br />
|cerebro<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|24GB<br />
64GB<br />
|Linux 2.6</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Papers&diff=382
Papers
2018-03-20T11:31:22Z
<p>Van26: </p>
<hr />
<div>{|<br />
|Jensen || ETNOCI<br />
|-<br />
|Filip || MRCC<br />
|-<br />
|Cardamone || FPGA_VMC<br />
|-<br />
|Cardamone || FPGA_DMC<br />
|-<br />
|Vigor || FPGA_FCIQMC<br />
|-<br />
|Neufeld || PowerPitzer<br />
|-<br />
|Neufeld/Spencer/Thom || HANDE parallel<br />
|-<br />
|Blunt/Malone/Neufeld/Scott/Spencer/Thom || HANDE<br />
|-<br />
|Thom || QuasiNewton<br />
|-<br />
|Thom || Solids<br />
|-<br />
|Thom || ModelFCIQMC<br />
|-<br />
|Scott || iCCMC?<br />
|-<br />
|}</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Papers&diff=381
Papers
2018-03-20T11:30:51Z
<p>Van26: </p>
<hr />
<div>{|<br />
|Jensen || ETNOCI<br />
|-<br />
|Filip || MRCC<br />
|-<br />
|Cardamone || FPGA_VMC<br />
|-<br />
|Cardamone || FPGA_DMC<br />
|-<br />
|Vigor || FPGA_FCIQMC<br />
|-<br />
|Neufeld || PowerPitzer<br />
|-<br />
|Spencer/Neufeld/Thom || HANDE parallel<br />
|-<br />
|Blunt/Malone/Neufeld/Scott/Thom || HANDE<br />
|-<br />
|Thom || QuasiNewton<br />
|-<br />
|Thom || Solids<br />
|-<br />
|Thom || ModelFCIQMC<br />
|-<br />
|Scott || iCCMC?<br />
|-<br />
|}</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Travel_Money&diff=372
Travel Money
2018-02-07T16:03:18Z
<p>Van26: </p>
<hr />
<div>Possible sources of conference travel grants are:<br />
<br />
#From the conference itself.<br />
#College<br />
#Department (up to 500 pounds)<br />
#IOP (CR Barber Trust and Research Student Conference Fund), membership required<br />
#RSC, membership required (at least one year in advance)<br />
#Cambridge Philosophical Society, membership required (at least one year in advance)</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Main_Page&diff=371
Main Page
2018-02-07T16:00:43Z
<p>Van26: /* Useful Information */</p>
<hr />
<div>Hello, Guten Abend, and Bienvenue to the new Thom Group Wiki. (Apparently evenings are good times to read the Wiki.)<br />
<br />
In this Wiki you can find various pieces of useful information, such as when group meetings are, who is going to bring cake, how to run a particular calculation or perform a certain computer trick, who's using which computer in the group, and so on. You can also see how fun we are as a group by looking at our various photos.<br />
<br />
=Group Calendar=<br />
https://calendar.google.com/calendar/render?mode=day&date=20160601T153539#main_7%7Cday-1+23745+23745+23745<br />
<br />
{{Special:IframePage}}<br />
<br />
=Group Meetings=<br />
<br />
Past Group Meetings [[Past Group Meetings|here]].<br />
==Lent Term 2018==<br />
{|<br />
|+<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|22nd January 2018 || Letitia || Bang<br />
|-<br />
|5th February 2018 || Alex<br />
|-<br />
|19th February 2018 || <br />
|-<br />
|5th March 2018 || <br />
|-<br />
|19th March 2018 || <br />
|}<br />
<br />
==Easter Term 2018==<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|30th April 2018 || <br />
|-<br />
|14th May 2018 || <br />
|-<br />
|28th May 2018 || <br />
|-<br />
|11th June 2018 || <br />
|}<br />
<br />
= [[Group_List | Group List]] =<br />
An up to date list of group members is also available here: http://www.ch.cam.ac.uk/group/thom.<br />
<br />
[[File:AJWT_Group_photo-5470_taken_by_Nathan_Pitt_University_of_Cambridge.jpg|500px|thumb|center|Thom Group photo - taken by Nathan Pitt, ©University of Cambridge, November 2017]]<br />
<br />
= [[Computer_List | Computer List]] =<br />
- Group computers available.<br />
<br />
= [[Introduction | Introduction to basic shell commands]] = <br />
- There are a number of tutorials available which document basic operations that are useful including:<br />
<br />
# General bash commands<br />
# Setting up cygwin<br />
# Setting up [https://git-scm.com/book/en/v2/Git-on-the-Server-Generating-Your-SSH-Public-Key ssh keys] and general bash commands what are helpful<br />
# using [[GIT]]<br />
# Useful cerebro queue commands<br />
# Some [[vim]] tidbits<br />
<br />
Currently undergoing construction.<br />
<br />
= Useful Software =<br />
# Using QChem<br />
# Using [[QCMagic]]<br />
# [[SimpleDMC]]<br />
# [[MRCC]]<br />
<br />
= Useful Information =<br />
# Guidelines on [[Code Review]]<br />
# How to do things relating to [[HANDE]] releases<br />
# How to run PySCF or other [[Python software on Archer]]<br />
# How to run QChem on [[darwin]]<br />
# Where to get [[Travel Money]]<br />
<br />
= [[Archiving_data | Archiving data for the university repository]] =<br />
<br />
= [[Website_to_do | To-do list for the Thom Group Website]] =<br />
<br />
= [[Group_activities | Group Activities]] =<br />
<br />
= To-do list for the Wiki=<br />
<br />
- A pretty picture<br />
<br />
- A "How to:" page on setting up cygwin, ssh keys and general bash commands what are helpful<br />
<br />
- A "How to:" page on using qchem<br />
<br />
- A Pretty picture for the $wgLogo</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Travel_Money&diff=370
Travel Money
2018-02-07T16:00:01Z
<p>Van26: Created page with "Possible sources of conference travel grants are: #College #Department (up to 500 pounds) #IOP (CR Barber Trust and Research Student Conference Fund), membership required #RS..."</p>
<hr />
<div>Possible sources of conference travel grants are:<br />
<br />
#College<br />
#Department (up to 500 pounds)<br />
#IOP (CR Barber Trust and Research Student Conference Fund), membership required<br />
#RSC, membership required (at least one year in advance)<br />
#Cambridge Philosophical Society, membership required (at least one year in advance)</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Main_Page&diff=369
Main Page
2018-02-07T15:57:18Z
<p>Van26: /* Useful Information */</p>
<hr />
<div>Hello, Guten Abend, and Bienvenue to the new Thom Group Wiki. (Apparently evenings are good times to read the Wiki.)<br />
<br />
In this Wiki you can find various pieces of useful information, such as when group meetings are, who is going to bring cake, how to run a particular calculation or perform a certain computer trick, who's using which computer in the group, and so on. You can also see how fun we are as a group by looking at our various photos.<br />
<br />
=Group Calendar=<br />
https://calendar.google.com/calendar/render?mode=day&date=20160601T153539#main_7%7Cday-1+23745+23745+23745<br />
<br />
{{Special:IframePage}}<br />
<br />
=Group Meetings=<br />
<br />
Past Group Meetings [[Past Group Meetings|here]].<br />
==Lent Term 2018==<br />
{|<br />
|+<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|22nd January 2018 || Letitia || Bang<br />
|-<br />
|5th February 2018 || Alex<br />
|-<br />
|19th February 2018 || <br />
|-<br />
|5th March 2018 || <br />
|-<br />
|19th March 2018 || <br />
|}<br />
<br />
==Easter Term 2018==<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|30th April 2018 || <br />
|-<br />
|14th May 2018 || <br />
|-<br />
|28th May 2018 || <br />
|-<br />
|11th June 2018 || <br />
|}<br />
<br />
= [[Group_List | Group List]] =<br />
An up to date list of group members is also available here: http://www.ch.cam.ac.uk/group/thom.<br />
<br />
[[File:AJWT_Group_photo-5470_taken_by_Nathan_Pitt_University_of_Cambridge.jpg|500px|thumb|center|Thom Group photo - taken by Nathan Pitt, ©University of Cambridge, November 2017]]<br />
<br />
= [[Computer_List | Computer List]] =<br />
- Group computers available.<br />
<br />
= [[Introduction | Introduction to basic shell commands]] = <br />
- There are a number of tutorials available which document basic operations that are useful including:<br />
<br />
# General bash commands<br />
# Setting up cygwin<br />
# Setting up [https://git-scm.com/book/en/v2/Git-on-the-Server-Generating-Your-SSH-Public-Key ssh keys] and general bash commands what are helpful<br />
# using [[GIT]]<br />
# Useful cerebro queue commands<br />
# Some [[vim]] tidbits<br />
<br />
Currently undergoing construction.<br />
<br />
= Useful Software =<br />
# Using QChem<br />
# Using [[QCMagic]]<br />
# [[SimpleDMC]]<br />
# [[MRCC]]<br />
<br />
= Useful Information =<br />
# Guidelines on [[Code Review]]<br />
# How to do things relating to [[HANDE]] releases<br />
# How to run PySCF or other [[Python software on Archer]]<br />
# How to run QChem on [[darwin]]<br />
# Travel Grants [[Travel Money]]<br />
<br />
= [[Archiving_data | Archiving data for the university repository]] =<br />
<br />
= [[Website_to_do | To-do list for the Thom Group Website]] =<br />
<br />
= [[Group_activities | Group Activities]] =<br />
<br />
= To-do list for the Wiki=<br />
<br />
- A pretty picture<br />
<br />
- A "How to:" page on setting up cygwin, ssh keys and general bash commands what are helpful<br />
<br />
- A "How to:" page on using qchem<br />
<br />
- A Pretty picture for the $wgLogo</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Main_Page&diff=340
Main Page
2017-12-11T17:04:44Z
<p>Van26: /* Michealmas Term 2017 */</p>
<hr />
<div>Good Evening, Guten Abend, and Willkommen to ze new Thom Group Wiki<br />
=Group Calendar=<br />
https://calendar.google.com/calendar/render?mode=day&date=20160601T153539#main_7%7Cday-1+23745+23745+23745<br />
<br />
{{Special:IframePage}}<br />
<br />
=Group Meetings=<br />
<br />
==Research Period 2016==<br />
{|<br />
|+<br />
|'''Date''' || '''Mini-talk'''<br />
|-<br />
|15th August 2016 || Jonathan<br />
|-<br />
|30th August 2016 || Charlie<br />
|-<br />
|12th September 2016 || James<br />
|-<br />
|26th September 2016 || CANCELLED<br />
|}<br />
<br />
==Michaelmas Term 2016==<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|10th October 2016 || Charlie || Hugh<br />
|-<br />
|24th October 2016 || Verena || Sav<br />
|-<br />
|7th November 2016 || Choi || Alex<br />
|-<br />
|21st November 2016 || Ruth || Bang & Verena<br />
|-<br />
|5th December 2016 || [AJWT away]<br />
|-<br />
|19th December 2016 || Hugh || Choi<br />
|}<br />
<br />
==Lent Term 2017==<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|9th January || Sav || Charlie & Verena<br />
|-<br />
|23rd January || Henry & Alex C || Ruth<br />
|-<br />
|13th February || Choi & Ben || Alex T<br />
|-<br />
|27th February || Bang || Alex C<br />
|-<br />
|13th March || Verena || Ben<br />
|}<br />
<br />
==Easter Term 2017==<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|24th April || Sav || Alex T<br />
|-<br />
|8th May || Hugh || Sav<br />
|-<br />
|30th May|| Charlie || ?<br />
|-<br />
|12th June || Verena || ?<br />
|-<br />
|8th August || ? || ?<br />
|-<br />
|22nd August || Adam/Andreea/Jamie/Kris || ?<br />
|-<br />
|5th September || Charlie & Hugh || ?<br />
|-<br />
|19th September || Verena || Kris<br />
|}<br />
<br />
==Michealmas Term 2017==<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|2nd October || Kris || Verena<br />
|-<br />
|16th October || Sav || Charlie<br />
|-<br />
|30th October || David || Hugh?<br />
|-<br />
|13th November || Bang || ?<br />
|-<br />
|27th November || Jonathan || Alex T<br />
|-<br />
|11th December || Hugh || Sav<br />
|}<br />
<br />
= [[Group_List | Group List]] =<br />
(see also http://www.ch.cam.ac.uk/group/thom)<br />
- An up to date list of group members<br />
<br />
= [[Computer_List | Computer List]] =<br />
- Group computers available.<br />
= [[Introduction | Introduction to basic shell commands]] = <br />
- There are a number of tutorials available which document basic operations that are useful including:<br />
<br />
# General bash commands<br />
# Setting up cygwin<br />
# Setting up ssh keys and general bash commands what are helpful<br />
# using [[GIT]]<br />
# Useful cerebro queue commands<br />
# Some [[vim]] tidbits<br />
<br />
Currently undergoing construction.<br />
<br />
= Useful Software =<br />
# Using QChem<br />
# Using [[QCMagic]]<br />
# [[SimpleDMC]]<br />
# [[MRCC]]<br />
<br />
= Useful Information =<br />
# Guidelines on [[Code Review]]<br />
# How to do things relating to [[HANDE]] releases<br />
# How to run PySCF or other [[Python software on Archer]]<br />
# How to run QChem on [[darwin]]<br />
<br />
= [[Archiving_data | Archiving data for the university repository]] =<br />
= [[Website_to_do | To-do list for the Thom Group Website]] =<br />
<br />
= To-do list for the Wiki=<br />
<br />
- A pretty picture<br />
<br />
- A "How to:" page on setting up cygwin, ssh keys and general bash commands what are helpful<br />
<br />
- A "How to:" page on using qchem<br />
<br />
- A Pretty picture for the $wgLogo</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Main_Page&diff=337
Main Page
2017-11-28T23:31:40Z
<p>Van26: /* Michealmas Term 2017 */</p>
<hr />
<div>Good Evening, Guten Abend, and Willkommen to ze new Thom Group Wiki<br />
= Contents =<br />
== [[Calendar | Calendar]] ==<br />
https://calendar.google.com/calendar/render?mode=day&date=20160601T153539#main_7%7Cday-1+23745+23745+23745<br />
<br />
{{Special:IframePage}}<br />
<br />
== Group Meetings ==<br />
<br />
===Research Period 2016===<br />
{|<br />
|+<br />
|'''Date''' || '''Mini-talk'''<br />
|-<br />
|15th August 2016 || Jonathan<br />
|-<br />
|30th August 2016 || Charlie<br />
|-<br />
|12th September 2016 || James<br />
|-<br />
|26th September 2016 || CANCELLED<br />
|}<br />
<br />
===Michaelmas Term 2016===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|10th October 2016 || Charlie || Hugh<br />
|-<br />
|24th October 2016 || Verena || Sav<br />
|-<br />
|7th November 2016 || Choi || Alex<br />
|-<br />
|21st November 2016 || Ruth || Bang & Verena<br />
|-<br />
|5th December 2016 || [AJWT away]<br />
|-<br />
|19th December 2016 || Hugh || Choi<br />
|}<br />
<br />
===Lent Term 2017===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|9th January || Sav || Charlie & Verena<br />
|-<br />
|23rd January || Henry & Alex C || Ruth<br />
|-<br />
|13th February || Choi & Ben || Alex T<br />
|-<br />
|27th February || Bang || Alex C<br />
|-<br />
|13th March || Verena || Ben<br />
|}<br />
<br />
===Easter Term 2017===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|24th April || Sav || Alex T<br />
|-<br />
|8th May || Hugh || Sav<br />
|-<br />
|30th May|| Charlie || ?<br />
|-<br />
|12th June || Verena || ?<br />
|-<br />
|8th August || ? || ?<br />
|-<br />
|22nd August || Adam/Andreea/Jamie/Kris || ?<br />
|-<br />
|5th September || Charlie & Hugh || ?<br />
|-<br />
|19th September || Verena || Kris<br />
|}<br />
<br />
===Michealmas Term 2017===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|2nd October || Kris || Verena<br />
|-<br />
|16th October || Sav || Charlie<br />
|-<br />
|30th October || David || Hugh?<br />
|-<br />
|13th November || Bang || ?<br />
|-<br />
|27th November || Jonathan || Alex T<br />
|-<br />
|11th December || Hugh? || ?<br />
|}<br />
<br />
== [[Group_List | Group List]] ==<br />
(see also http://www.ch.cam.ac.uk/group/thom)<br />
- An up to date list of group members<br />
<br />
== [[Computer_List | Computer List]] ==<br />
- Group computers available.<br />
== [[Introduction | Introduction to basic shell commands]] == <br />
- There are a number of tutorials available which document basic operations that are useful including:<br />
<br />
# General bash commands<br />
# Setting up cygwin<br />
# Setting up ssh keys and general bash commands what are helpful<br />
# using [[GIT]]<br />
# Useful cerebro queue commands<br />
# Some [[vim]] tidbits<br />
<br />
Currently undergoing construction.<br />
<br />
== Useful Software ==<br />
# Using QChem<br />
# Using [[QCMagic]]<br />
# [[SimpleDMC]]<br />
# [[MRCC]]<br />
<br />
== Useful Information ==<br />
# Guidelines on [[Code Review]]<br />
# How to do things relating to [[HANDE]] releases<br />
# How to run PySCF or other [[Python software on Archer]]<br />
# How to run QChem on [[darwin]]<br />
<br />
== [[Archiving_data | Archiving data for the university repository]] ==<br />
== [[Website_to_do | To-do list for the Thom Group Website]] ==<br />
<br />
= To Do List =<br />
<br />
-a pretty picture<br />
<br />
--A "How to:" page on setting up cygwin, ssh keys and general bash commands what are helpful<br />
<br />
--A "How to:" page on using qchem<br />
<br />
--A Pretty picture for the $wgLogo</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Main_Page&diff=336
Main Page
2017-11-28T23:30:07Z
<p>Van26: /* Michealmas Term 2017 */</p>
<hr />
<div>Good Evening, Guten Abend, and Willkommen to ze new Thom Group Wiki<br />
= Contents =<br />
== [[Calendar | Calendar]] ==<br />
https://calendar.google.com/calendar/render?mode=day&date=20160601T153539#main_7%7Cday-1+23745+23745+23745<br />
<br />
{{Special:IframePage}}<br />
<br />
== Group Meetings ==<br />
<br />
===Research Period 2016===<br />
{|<br />
|+<br />
|'''Date''' || '''Mini-talk'''<br />
|-<br />
|15th August 2016 || Jonathan<br />
|-<br />
|30th August 2016 || Charlie<br />
|-<br />
|12th September 2016 || James<br />
|-<br />
|26th September 2016 || CANCELLED<br />
|}<br />
<br />
===Michaelmas Term 2016===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|10th October 2016 || Charlie || Hugh<br />
|-<br />
|24th October 2016 || Verena || Sav<br />
|-<br />
|7th November 2016 || Choi || Alex<br />
|-<br />
|21st November 2016 || Ruth || Bang & Verena<br />
|-<br />
|5th December 2016 || [AJWT away]<br />
|-<br />
|19th December 2016 || Hugh || Choi<br />
|}<br />
<br />
===Lent Term 2017===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|9th January || Sav || Charlie & Verena<br />
|-<br />
|23rd January || Henry & Alex C || Ruth<br />
|-<br />
|13th February || Choi & Ben || Alex T<br />
|-<br />
|27th February || Bang || Alex C<br />
|-<br />
|13th March || Verena || Ben<br />
|}<br />
<br />
===Easter Term 2017===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|24th April || Sav || Alex T<br />
|-<br />
|8th May || Hugh || Sav<br />
|-<br />
|30th May|| Charlie || ?<br />
|-<br />
|12th June || Verena || ?<br />
|-<br />
|8th August || ? || ?<br />
|-<br />
|22nd August || Adam/Andreea/Jamie/Kris || ?<br />
|-<br />
|5th September || Charlie & Hugh || ?<br />
|-<br />
|19th September || Verena || Kris<br />
|}<br />
<br />
===Michealmas Term 2017===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|2nd October || Kris || Verena<br />
|-<br />
|16th October || Sav || Charlie<br />
|-<br />
|30th October || David || Hugh?<br />
|-<br />
|13th November || Bang || ?<br />
|-<br />
|27th November || Jonathan || Alex T<br />
|}<br />
<br />
== [[Group_List | Group List]] ==<br />
(see also http://www.ch.cam.ac.uk/group/thom)<br />
- An up to date list of group members<br />
<br />
== [[Computer_List | Computer List]] ==<br />
- Group computers available.<br />
== [[Introduction | Introduction to basic shell commands]] == <br />
- There are a number of tutorials available which document basic operations that are useful including:<br />
<br />
# General bash commands<br />
# Setting up cygwin<br />
# Setting up ssh keys and general bash commands what are helpful<br />
# using [[GIT]]<br />
# Useful cerebro queue commands<br />
# Some [[vim]] tidbits<br />
<br />
Currently undergoing construction.<br />
<br />
== Useful Software ==<br />
# Using QChem<br />
# Using [[QCMagic]]<br />
# [[SimpleDMC]]<br />
# [[MRCC]]<br />
<br />
== Useful Information ==<br />
# Guidelines on [[Code Review]]<br />
# How to do things relating to [[HANDE]] releases<br />
# How to run PySCF or other [[Python software on Archer]]<br />
# How to run QChem on [[darwin]]<br />
<br />
== [[Archiving_data | Archiving data for the university repository]] ==<br />
== [[Website_to_do | To-do list for the Thom Group Website]] ==<br />
<br />
= To Do List =<br />
<br />
-a pretty picture<br />
<br />
--A "How to:" page on setting up cygwin, ssh keys and general bash commands what are helpful<br />
<br />
--A "How to:" page on using qchem<br />
<br />
--A Pretty picture for the $wgLogo</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Main_Page&diff=335
Main Page
2017-11-28T23:25:35Z
<p>Van26: /* Group Meetings */</p>
<hr />
<div>Good Evening, Guten Abend, and Willkommen to ze new Thom Group Wiki<br />
= Contents =<br />
== [[Calendar | Calendar]] ==<br />
https://calendar.google.com/calendar/render?mode=day&date=20160601T153539#main_7%7Cday-1+23745+23745+23745<br />
<br />
{{Special:IframePage}}<br />
<br />
== Group Meetings ==<br />
<br />
===Research Period 2016===<br />
{|<br />
|+<br />
|'''Date''' || '''Mini-talk'''<br />
|-<br />
|15th August 2016 || Jonathan<br />
|-<br />
|30th August 2016 || Charlie<br />
|-<br />
|12th September 2016 || James<br />
|-<br />
|26th September 2016 || CANCELLED<br />
|}<br />
<br />
===Michaelmas Term 2016===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|10th October 2016 || Charlie || Hugh<br />
|-<br />
|24th October 2016 || Verena || Sav<br />
|-<br />
|7th November 2016 || Choi || Alex<br />
|-<br />
|21st November 2016 || Ruth || Bang & Verena<br />
|-<br />
|5th December 2016 || [AJWT away]<br />
|-<br />
|19th December 2016 || Hugh || Choi<br />
|}<br />
<br />
===Lent Term 2017===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|9th January || Sav || Charlie & Verena<br />
|-<br />
|23rd January || Henry & Alex C || Ruth<br />
|-<br />
|13th February || Choi & Ben || Alex T<br />
|-<br />
|27th February || Bang || Alex C<br />
|-<br />
|13th March || Verena || Ben<br />
|}<br />
<br />
===Easter Term 2017===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|24th April || Sav || Alex T<br />
|-<br />
|8th May || Hugh || Sav<br />
|-<br />
|30th May|| Charlie || ?<br />
|-<br />
|12th June || Verena || ?<br />
|-<br />
|8th August || ? || ?<br />
|-<br />
|22nd August || Adam/Andreea/Jamie/Kris || ?<br />
|-<br />
|5th September || Charlie & Hugh || ?<br />
|-<br />
|19th September || Verena || Kris<br />
|}<br />
<br />
===Michealmas Term 2017===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|2nd October || Kris || Verena<br />
|-<br />
|16th October || Sav || Charlie<br />
|-<br />
|30th October || David || ?<br />
|-<br />
|13th November || Bang || ?<br />
|-<br />
|27th November || Jonathan || Alex T<br />
|}<br />
<br />
== [[Group_List | Group List]] ==<br />
(see also http://www.ch.cam.ac.uk/group/thom)<br />
- An up to date list of group members<br />
<br />
== [[Computer_List | Computer List]] ==<br />
- Group computers available.<br />
== [[Introduction | Introduction to basic shell commands]] == <br />
- There are a number of tutorials available which document basic operations that are useful including:<br />
<br />
# General bash commands<br />
# Setting up cygwin<br />
# Setting up ssh keys and general bash commands what are helpful<br />
# using [[GIT]]<br />
# Useful cerebro queue commands<br />
# Some [[vim]] tidbits<br />
<br />
Currently undergoing construction.<br />
<br />
== Useful Software ==<br />
# Using QChem<br />
# Using [[QCMagic]]<br />
# [[SimpleDMC]]<br />
# [[MRCC]]<br />
<br />
== Useful Information ==<br />
# Guidelines on [[Code Review]]<br />
# How to do things relating to [[HANDE]] releases<br />
# How to run PySCF or other [[Python software on Archer]]<br />
# How to run QChem on [[darwin]]<br />
<br />
== [[Archiving_data | Archiving data for the university repository]] ==<br />
== [[Website_to_do | To-do list for the Thom Group Website]] ==<br />
<br />
= To Do List =<br />
<br />
-a pretty picture<br />
<br />
--A "How to:" page on setting up cygwin, ssh keys and general bash commands what are helpful<br />
<br />
--A "How to:" page on using qchem<br />
<br />
--A Pretty picture for the $wgLogo</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Main_Page&diff=174
Main Page
2017-03-05T22:25:03Z
<p>Van26: /* Michaelmas Term */</p>
<hr />
<div>Good Evening, Guten Abend, and Willkommen to ze new Thom Group Wiki<br />
= Contents =<br />
== [[Calendar | Calendar]] ==<br />
https://calendar.google.com/calendar/render?mode=day&date=20160601T153539#main_7%7Cday-1+23745+23745+23745<br />
<br />
{{Special:IframePage}}<br />
<br />
== Group Meetings ==<br />
<br />
===Research Period===<br />
{|<br />
|+<br />
|'''Date''' || '''Mini-talk'''<br />
|-<br />
|15th August 2016 || Jonathan<br />
|-<br />
|30th August 2016 || Charlie<br />
|-<br />
|12th September 2016 || James<br />
|-<br />
|26th September 2016 || CANCELLED<br />
|}<br />
<br />
===Michaelmas Term===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|10th October 2016 || Charlie || Hugh<br />
|-<br />
|24th October 2016 || Verena || Sav<br />
|-<br />
|7th November 2016 || Choi || Alex<br />
|-<br />
|21st November 2016 || Ruth || Bang & Verena<br />
|-<br />
|5th December 2016 || [AJWT away]<br />
|-<br />
|19th December 2016 || Hugh || Choi<br />
|}<br />
<br />
===Lent Term 2017===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|9th January || Sav || Charlie & Verena<br />
|-<br />
|23rd January || Henry & Alex C || Ruth<br />
|-<br />
|13th February || Choi & Ben || Alex T<br />
|-<br />
|27th February || Bang || Alex C<br />
|-<br />
|13th March || Verena || Ben<br />
|}<br />
<br />
===Easter Term 2017===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|24th April || ||<br />
|-<br />
|8th May || ||<br />
|-<br />
|22nd May || ||<br />
|-<br />
|5th June || ||<br />
|}<br />
<br />
== [[Group_List | Group List]] ==<br />
(see also http://www.ch.cam.ac.uk/group/thom)<br />
- An up to date list of group members<br />
<br />
== [[Computer_List | Computer List]] ==<br />
- Group computers available.<br />
== [[Introduction | Introduction to basic shell commands]] == <br />
- There are a number of tutorials available which document basic operations that are useful including:<br />
<br />
# General bash commands<br />
# Setting up cygwin<br />
# Setting up ssh keys and general bash commands what are helpful<br />
# using [[GIT]]<br />
# Useful cerebro queue commands<br />
# Some [[vim]] tidbits<br />
<br />
Currently undergoing construction.<br />
<br />
== Useful Software ==<br />
# Using QChem<br />
# Using [[QCMagic]]<br />
# [[SimpleDMC]]<br />
<br />
== Useful Information ==<br />
# Guidelines on [[Code Review]]<br />
# How to do things relating to [[HANDE]] releases<br />
<br />
== [[Archiving_data | Archiving data for the university repository]] ==<br />
== [[Website_to_do | To-do list for the Thom Group Website]] ==<br />
<br />
= To Do List =<br />
<br />
-a pretty picture<br />
<br />
--A "How to:" page on setting up cygwin, ssh keys and general bash commands what are helpful<br />
<br />
--A "How to:" page on using qchem<br />
<br />
--A Pretty picture for the $wgLogo</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Main_Page&diff=173
Main Page
2017-03-05T22:23:36Z
<p>Van26: /* Michaelmas Term */</p>
<hr />
<div>Good Evening, Guten Abend, and Willkommen to ze new Thom Group Wiki<br />
= Contents =<br />
== [[Calendar | Calendar]] ==<br />
https://calendar.google.com/calendar/render?mode=day&date=20160601T153539#main_7%7Cday-1+23745+23745+23745<br />
<br />
{{Special:IframePage}}<br />
<br />
== Group Meetings ==<br />
<br />
===Research Period===<br />
{|<br />
|+<br />
|'''Date''' || '''Mini-talk'''<br />
|-<br />
|15th August 2016 || Jonathan<br />
|-<br />
|30th August 2016 || Charlie<br />
|-<br />
|12th September 2016 || James<br />
|-<br />
|26th September 2016 || CANCELLED<br />
|}<br />
<br />
===Michaelmas Term===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|10th October 2016 || Charlie || Hugh<br />
|-<br />
|24th October 2016 || Verena || Sav<br />
|-<br />
|7th November 2016 || Choi || Alex<br />
|-<br />
|21st November 2016 || Ruth || Verena<br />
|-<br />
|5th December 2016 || [AJWT away]<br />
|-<br />
|19th December 2016 || Hugh || Choi<br />
|}<br />
<br />
===Lent Term 2017===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|9th January || Sav || Charlie & Verena<br />
|-<br />
|23rd January || Henry & Alex C || Ruth<br />
|-<br />
|13th February || Choi & Ben || Alex T<br />
|-<br />
|27th February || Bang || Alex C<br />
|-<br />
|13th March || Verena || Ben<br />
|}<br />
<br />
===Easter Term 2017===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|24th April || ||<br />
|-<br />
|8th May || ||<br />
|-<br />
|22nd May || ||<br />
|-<br />
|5th June || ||<br />
|}<br />
<br />
== [[Group_List | Group List]] ==<br />
(see also http://www.ch.cam.ac.uk/group/thom)<br />
- An up to date list of group members<br />
<br />
== [[Computer_List | Computer List]] ==<br />
- Group computers available.<br />
== [[Introduction | Introduction to basic shell commands]] == <br />
- There are a number of tutorials available which document basic operations that are useful including:<br />
<br />
# General bash commands<br />
# Setting up cygwin<br />
# Setting up ssh keys and general bash commands what are helpful<br />
# using [[GIT]]<br />
# Useful cerebro queue commands<br />
# Some [[vim]] tidbits<br />
<br />
Currently undergoing construction.<br />
<br />
== Useful Software ==<br />
# Using QChem<br />
# Using [[QCMagic]]<br />
# [[SimpleDMC]]<br />
<br />
== Useful Information ==<br />
# Guidelines on [[Code Review]]<br />
# How to do things relating to [[HANDE]] releases<br />
<br />
== [[Archiving_data | Archiving data for the university repository]] ==<br />
== [[Website_to_do | To-do list for the Thom Group Website]] ==<br />
<br />
= To Do List =<br />
<br />
-a pretty picture<br />
<br />
--A "How to:" page on setting up cygwin, ssh keys and general bash commands what are helpful<br />
<br />
--A "How to:" page on using qchem<br />
<br />
--A Pretty picture for the $wgLogo</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Main_Page&diff=172
Main Page
2017-03-05T22:21:28Z
<p>Van26: /* Lent Term 2017 */</p>
<hr />
<div>Good Evening, Guten Abend, and Willkommen to ze new Thom Group Wiki<br />
= Contents =<br />
== [[Calendar | Calendar]] ==<br />
https://calendar.google.com/calendar/render?mode=day&date=20160601T153539#main_7%7Cday-1+23745+23745+23745<br />
<br />
{{Special:IframePage}}<br />
<br />
== Group Meetings ==<br />
<br />
===Research Period===<br />
{|<br />
|+<br />
|'''Date''' || '''Mini-talk'''<br />
|-<br />
|15th August 2016 || Jonathan<br />
|-<br />
|30th August 2016 || Charlie<br />
|-<br />
|12th September 2016 || James<br />
|-<br />
|26th September 2016 || CANCELLED<br />
|}<br />
<br />
===Michaelmas Term===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|10th October 2016 || Charlie || Hugh<br />
|-<br />
|24th October 2016 || Verena || Sav<br />
|-<br />
|7th November 2016 || Choi || Alex<br />
|-<br />
|21st November 2016 || Ruth || Verena<br />
|-<br />
|5th December 2016 || [AJWT away]<br />
|}<br />
<br />
===Lent Term 2017===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|9th January || Sav || Charlie & Verena<br />
|-<br />
|23rd January || Henry & Alex C || Ruth<br />
|-<br />
|13th February || Choi & Ben || Alex T<br />
|-<br />
|27th February || Bang || Alex C<br />
|-<br />
|13th March || Verena || Ben<br />
|}<br />
<br />
===Easter Term 2017===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|24th April || ||<br />
|-<br />
|8th May || ||<br />
|-<br />
|22nd May || ||<br />
|-<br />
|5th June || ||<br />
|}<br />
<br />
== [[Group_List | Group List]] ==<br />
(see also http://www.ch.cam.ac.uk/group/thom)<br />
- An up to date list of group members<br />
<br />
== [[Computer_List | Computer List]] ==<br />
- Group computers available.<br />
== [[Introduction | Introduction to basic shell commands]] == <br />
- There are a number of tutorials available which document basic operations that are useful including:<br />
<br />
# General bash commands<br />
# Setting up cygwin<br />
# Setting up ssh keys and general bash commands what are helpful<br />
# using [[GIT]]<br />
# Useful cerebro queue commands<br />
# Some [[vim]] tidbits<br />
<br />
Currently undergoing construction.<br />
<br />
== Useful Software ==<br />
# Using QChem<br />
# Using [[QCMagic]]<br />
# [[SimpleDMC]]<br />
<br />
== Useful Information ==<br />
# Guidelines on [[Code Review]]<br />
# How to do things relating to [[HANDE]] releases<br />
<br />
== [[Archiving_data | Archiving data for the university repository]] ==<br />
== [[Website_to_do | To-do list for the Thom Group Website]] ==<br />
<br />
= To Do List =<br />
<br />
-a pretty picture<br />
<br />
--A "How to:" page on setting up cygwin, ssh keys and general bash commands what are helpful<br />
<br />
--A "How to:" page on using qchem<br />
<br />
--A Pretty picture for the $wgLogo</div>
Van26
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Main_Page&diff=170
Main Page
2017-02-27T08:32:50Z
<p>Van26: /* To Do List */</p>
<hr />
<div>Good Evening, Guten Abend, and Willkommen to ze new Thom Group Wiki<br />
= Contents =<br />
== [[Calendar | Calendar]] ==<br />
https://calendar.google.com/calendar/render?mode=day&date=20160601T153539#main_7%7Cday-1+23745+23745+23745<br />
<br />
{{Special:IframePage}}<br />
<br />
== Group Meetings ==<br />
<br />
===Research Period===<br />
{|<br />
|+<br />
|'''Date''' || '''Mini-talk'''<br />
|-<br />
|15th August 2016 || Jonathan<br />
|-<br />
|30th August 2016 || Charlie<br />
|-<br />
|12th September 2016 || James<br />
|-<br />
|26th September 2016 || CANCELLED<br />
|}<br />
<br />
===Michaelmas Term===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|10th October 2016 || Charlie || Hugh<br />
|-<br />
|24th October 2016 || Verena || Sav<br />
|-<br />
|7th November 2016 || Choi || Alex<br />
|-<br />
|21st November 2016 || Ruth || Verena<br />
|-<br />
|5th December 2016 || [AJWT away]<br />
|}<br />
<br />
===Lent Term 2017===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|9th January || Sav ||<br />
|-<br />
|23rd January || Henry & Alex C || Ruth<br />
|-<br />
|13th February || Choi & Ben || Alex T<br />
|-<br />
|27th February || Bang || Alex C<br />
|-<br />
|13th March || Verena || <br />
|}<br />
<br />
===Easter Term 2017===<br />
{|<br />
|'''Date''' || '''Mini-talk''' ||| '''Cake'''<br />
|-<br />
|24th April || ||<br />
|-<br />
|8th May || ||<br />
|-<br />
|22nd May || ||<br />
|-<br />
|5th June || ||<br />
|}<br />
<br />
== [[Group_List | Group List]] ==<br />
(see also http://www.ch.cam.ac.uk/group/thom)<br />
- An up to date list of group members<br />
<br />
== [[Computer_List | Computer List]] ==<br />
- Group computers available.<br />
== [[Introduction | Introduction to basic shell commands]] == <br />
- There are a number of tutorials available which document basic operations that are useful including:<br />
<br />
# General bash commands<br />
# Setting up cygwin<br />
# Setting up ssh keys and general bash commands what are helpful<br />
# using [[GIT]]<br />
# Useful cerebro queue commands<br />
# Some [[vim]] tidbits<br />
<br />
Currently undergoing construction.<br />
<br />
== Useful Software ==<br />
# Using QChem<br />
# Using [[QCMagic]]<br />
# [[SimpleDMC]]<br />
<br />
== Useful Information ==<br />
# Guidelines on [[Code Review]]<br />
# How to do things relating to [[HANDE]] releases<br />
<br />
== [[Archiving_data | Archiving data for the university repository]] ==<br />
== [[Website_to_do | To-do list for the Thom Group Website]] ==<br />
<br />
= To Do List =<br />
<br />
-a pretty picture<br />
<br />
--A "How to:" page on setting up cygwin, ssh keys and general bash commands what are helpful<br />
<br />
--A "How to:" page on using qchem<br />
<br />
--A Pretty picture for the $wgLogo</div>
Van26