CamCASP/Releases

CamCASP => Releases and Branches

Branches

5.6 Planned

Not yet branched. Still in Trunk/

• Lillistollen and Wheatley's Stockholder partitioning
• Fifth row atomic basis sets. Decisions need to be made about these as there aren't so many options
• More and better scripts to aid potential development.

--alston 12:48, 16 February 2011 (GMT)

5.5-dev

Branched from trunk on the 25-Mar-10.

• New program: res2disp added. Source code in src/res2disp/

Calculates dispersion energies of crystals using isotropic dispersion models.

• Kernel integrals constructed in CamCASP.

• New propagator module: Implements the ALDA(X) kernel in the manner described in Bukowski et al. CPL 414, 111(2005).
  • There are more options in this module.
  • The PBE/AC ALDAX route is the fastest and consumes the least memory.
  • PBE0/AC ALDAX+CHF is fast, but memory intensive.
  • The old propagator module can still be accessed. These deliver the highest accuracy, but are slow and require integrals from DALTON.

• 10-fold speed-up in calculating 2 and 3-centre Coulomb integrals.

• Revision 21041 compiles with ifort. Binary is almost twice as fast as with pgf90.

• Massive improvements to the speed of the distribution algorithm. Improvements by two orders of magnitude.

• Better scripts for easier use of the code.

• Energy scan for first order energies a factor of 10 faster.

Creating a TarBall

Here are instructions from Anthony about creating a tar-ball:

1. You will need a directory ${HOME}/www/restrict/camcasp/src/ (you can delete it afterwards.) The source tarball will be put there. (The www directory is my copy of the website.)
2. You also need to edit camcasp/distrib/source_files to include any new files. Include the camcasp-5.6/ in the name. (You don't need to change that, even if your camcasp path is something else. In fact you mustn't change it.) (I don't use e.g. camcasp-5.6/src/*90 because that would include unwanted stuff.)
3. Then chdir to camcasp/distrib and run

make source VERSION=5.6 PATCHLEVEL=00

This creates the SOURCE tarball. We also need a tarball of the BASE (basis sets, examples, etc.). To do this use:

make base-only VERSION=5.6 PATCHLEVEL=00

I've modified the make file (trivially) to allow making the BASE only without trying to upload things to the web server. To do that, use

make base VERSION=5.6 PATCHLEVEL=00

--alston 16:41, 23 February 2011 (GMT)