CamCASP/Releases - Revision history

import>Am592: /* Branches */

2011-02-23T16:41:36Z

Branches

← Older revision		Revision as of 16:41, 23 February 2011
Line 33:		Line 33:

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

			==Creating a TarBall==
			Here are instructions from Anthony about creating a tar-ball:
			# 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.)
			# 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.)
			# Then chdir to camcasp/distrib and run
			<pre>
			make source VERSION=5.6 PATCHLEVEL=00
			</pre>

			This creates the SOURCE tarball. We also need a tarball of the BASE (basis sets, examples, etc.). To do this use:
			<pre>
			make base-only VERSION=5.6 PATCHLEVEL=00
			</pre>
			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
			<pre>
			make base VERSION=5.6 PATCHLEVEL=00
			</pre>
			--[[User:am592\|alston]] 16:41, 23 February 2011 (GMT)

import>Am592: /* 5.5-dev */

2011-02-16T12:48:02Z

5.5-dev

← Older revision		Revision as of 12:48, 16 February 2011
Line 2:		Line 2:

	==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.
			--[[User:am592\|alston]] 12:48, 16 February 2011 (GMT)

	===5.5-dev===		===5.5-dev===
	Branched from trunk on the 25-Mar-10.		Branched from trunk on the 25-Mar-10.

import>Am592: /* 5.5-dev */

2010-08-06T18:48:26Z

5.5-dev

← Older revision		Revision as of 18:48, 6 August 2010
Line 11:		Line 11:

	* New propagator module: Implements the ALDA(X) kernel in the manner described in Bukowski et al. CPL 414, 111(2005).		* 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.		* 10-fold speed-up in calculating 2 and 3-centre Coulomb integrals.

import>Am592: /* 5.5-dev */

2010-08-04T11:58:49Z

5.5-dev

← Older revision		Revision as of 11:58, 4 August 2010
Line 15:		Line 15:

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

import>Am592: /* 5.5-dev */

2010-07-13T13:25:59Z

5.5-dev

← Older revision		Revision as of 13:25, 13 July 2010
Line 13:		Line 13:

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

import>Am592: /* 5.5-dev */

2010-07-09T10:07:16Z

5.5-dev

← Older revision		Revision as of 10:07, 9 July 2010
Line 11:		Line 11:

	* New propagator module: Implements the ALDA(X) kernel in the manner described in Bukowski et al. CPL 414, 111(2005).		* New propagator module: Implements the ALDA(X) kernel in the manner described in Bukowski et al. CPL 414, 111(2005).

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

import>Am592 at 10:49, 23 April 2010

2010-04-23T10:49:46Z

New page

[[ CamCASP ]] => Releases and Branches

==Branches==
===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).