Thom Group Wiki - User contributions [en]

Main Page

2017-01-30T13:49:50Z

Rstf2: /* Useful Information */ Link to HANDE release documentation

Good Evening, Guten Abend, and Willkommen to ze new Thom Group Wiki
= Contents =
== [[Calendar | Calendar]] ==
https://calendar.google.com/calendar/render?mode=day&date=20160601T153539#main_7%7Cday-1+23745+23745+23745

{{Special:IframePage}}

== Group Meetings ==

===Research Period===
{|
|+
|'''Date''' || '''Mini-talk'''
|-
|15th August 2016 || Jonathan
|-
|30th August 2016 || Charlie
|-
|12th September 2016 || James
|-
|26th September 2016 || CANCELLED
|}

===Michaelmas Term===
{|
|'''Date''' || '''Mini-talk''' ||| '''Cake'''
|-
|10th October 2016 || Charlie || Hugh
|-
|24th October 2016 || Verena || Sav
|-
|7th November 2016 || Choi || Alex
|-
|21st November 2016 || Ruth || Verena
|-
|5th December 2016 || [AJWT away]
|}

===Lent Term 2017===
{|
|'''Date''' || '''Mini-talk''' ||| '''Cake'''
|-
|9th January || ||
|-
|23rd January || ||
|-
|6th February || ||
|-
|20th February || ||
|-
|6th March || ||
|}

== [[Group_List | Group List]] ==
(see also http://www.ch.cam.ac.uk/group/thom)
- An up to date list of group members

== [[Computer_List | Computer List]] ==
- Group computers available.
== [[Introduction | Introduction to basic shell commands]] ==
- There are a number of tutorials available which document basic operations that are useful including:

# General bash commands
# Setting up cygwin
# Setting up ssh keys and general bash commands what are helpful
# using [[GIT]]
# Useful cerebro queue commands
# Some [[vim]] tidbits

Currently undergoing construction.

== Useful Software ==
# Using QChem
# Using [[QCMagic]]
# [[SimpleDMC]]

== Useful Information ==
# Guidelines on [[Code Review]]
# How to do things relating to [[HANDE]] releases

== [[Archiving_data | Archiving data for the university repository]] ==
== [[Website_to_do | To-do list for the Thom Group Website]] ==

= To Do List =
--A category containing all those affiliated with the group

-a pretty picture

-their research interests

-current location and contact deets

-publication history

--A "How to:" page on setting up cygwin, ssh keys and general bash commands what are helpful

--A "How to:" page on using qchem

--A Pretty picture for the $wgLogo

--A job opportunities page with method of contact for Monsieur Docteur Thom

--A list of drinkable clarets from the past 5 years

"A watched QCHEM calculation never converges"

HANDE

2017-01-30T13:48:11Z

Rstf2: Document some tasks related to HANDE

Information about HANDE releases and suchlike.

== Github releases ==

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:

<pre>
git remote add github git@github.com:hande-qmc/hande
git checkout -tb github-master github/master
git config remote.github.push github-master:master

git merge github/master --strategy=ours
git tag v1.2
git co -B github-master
git push
</pre>

(Remember to appropriately update the version information in environment_report.F90, and test benchmarks should also be regenerated prior to the release.)

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):

<pre>
git rebase --preserve-merges --onto github-master HEAD^ HEAD
git co -B github-master
git push
</pre>

== Buildbot ==

The tests are run nightly by [http://www.cmth.ph.ic.ac.uk/buildbot/hande/grid buildbot]. To update the configuration, edit
<pre>
hande_master@zeeman.cmth.ph.ic.ac.uk:hande/master.cfg
</pre>

Remember to restart the buildbot afterwards:
<pre>
buildbot restart
</pre>

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:
<pre>
buildslave start
</pre>

== Website ==

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
<pre>
nikola github_deploy
</pre>

Computer and Storage List

2017-01-16T15:01:33Z

Rstf2:

{|
!name
!user
!cores
!processor
!RAM
!OS
|-
|carpathia
|Alex
|6
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz
|32Gb
|Ubuntu 14.04.3
|-
|hypatia
|Ruth
|6
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz
|32Gb
|Ubuntu 16.04
|-
|serenity
|Jonathan
|6
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz
|64Gb
|CentOS 6
|-
|sandstone
|Charlie
|6
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz
|32Gb
|Ubuntu 14.04.3
|-
|gritstone
|Verena
|6
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz
|32Gb
|Ubuntu 14.04.3
|-
|moonraker
|Henry
|4
|Intel(R) Xeon E3-1270 v5 CPU @ 3.66GHz
|64Gb
|Ubuntu 16.04
|-
|obsidian
|Hugh
|6
|Intel(R) Core i7-6800K CPU @ 3.4GHz
|32Gb
|Ubuntu 16.04
|-
|hylas
|Sav
|6
|Intel(R) Core i7-6800K CPU @ 3.4GHz
|32Gb
|Ubuntu 16.04
|-
|cerebro
|Alavi & Thom Groups
|12 x 20
16 x 8
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz
|24Gb
64Gb
|Linux 2.6