forked from psi4/psi4
/
RELEASE_NOTES
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/
RELEASE_NOTES
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Making up some guidelines on the fly
------------------------------------
[1] Delete any merge commits.
[2] Don't bother documenting any fixes that were both introduced and
solved during the release interim.
[3] If your commit is going to show up in the release, summarize it
together with however many others into the bulleted list at the top, and
delete the commits.
[4] Document addition of features, expansion of features, fixing of bugs.
[5] If your commit is not going to show up in the release, because it's
getting removed from the beta branch, but you want to keep the commit log
below as a reminder, leave it.
===================
PSI4.0B5, July 2013
===================
* !!! WARNING !!!
There has been a name change in the python driver from PsiMod --> psi4
that has the potential to utterly prevent new code from running. If
you get any error complaining about one of those words, immediately
check your .psi4rc or .psirc files and rename any PsiMod to psi4.
* Standardize psi variable naming for mp2 modules
* Add capability to compute frequencies by finite difference of energies in embarrasingly parallel fashion
* Fix problem in database wrapper where named subsets (other than small/large) wouldn't run
* Fix problem with computing multiplicity in database with fragmented open-shell molecules
* Allow more complex model chemistries through cbs() wrapper. Add alias for Wes Allen's focal point analysis
* Alias sherrillgroup_gold_standard renamed to sherrill_gold_standard
* Make cbs() wrapper work with MRCC interface
* CC code can now be used to compute energies with applied external field. Charges must be set up using the QM/MM module.
* DF-CC code now uses two sets of 3-index integrals: one for building the Fock matrix and one for all other ERI's
* Implementation of libefp is in progress
* Improved documentation of CC codes
* Improved handling of certain out-of-core contractions in CC code
* Added HTR40 database of hydrogen transfer reactions
* Partial fix to fallback to non-DF SCF when DF basis not available
* Allows PSI4 to be run interactively
* Updated naming of external files such as MOLDEN files
* Initial work to make PSI4 work with cmake
* Some changes to make more compatible with C++11
* Allow user-specified fixed geometry coordinates
* Added Hobza's A24 database
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Fri Jun 28 12:10:07 2013 -0400
Fixed ElectricFieldInts to handle arbitrary origin properly.
commit c2789c04c4670b4058c41f1f49bfee582d8f9377
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Fri Jun 28 11:45:03 2013 -0400
Fixed ElectricFieldInts to properly compute nuclear contributions at an arbitrary origin.
commit 0be03e5d193e83af648e76a755dd98ac9c92ee8d
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Tue Jun 25 11:19:19 2013 -0400
Modified EFP integrals to use the origin_ member inherited from OneBodyAOInt
commit 24a129622a675dfd37311bd486b5d8321a7f5e4e
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Tue Jun 25 10:09:57 2013 -0400
Oops, I forgot to add default arguments to the EFP integral factory.
commit b661be60195a783def1814674b9b1b39f1141f3f
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Tue Jun 25 09:20:45 2013 -0400
Added multipole potential integrals for EFP, along with IntegralFactory constructor.
commit e873819fa3102791218ecde7cd245fcfd38a6471
Merge: 32d5f34 545d0df
Author: Justin Turney <justin.turney@gmail.com>
Date: Mon Jun 24 17:09:56 2013 -0400
Merge
commit 32d5f342f9448420ab36a3ec84819254ab3e5c04
Author: Justin Turney <justin.turney@gmail.com>
Date: Mon Jun 24 17:09:18 2013 -0400
Mods MintsHelper slightly
commit 545d0dff9ad1ddae9c16a2ee3bfdd6fe59320fd4
Author: crawdad <crawdad@vt.edu>
Date: Fri Jun 21 13:28:34 2013 -0400
Added new RadiiSet keyword for compatibility with pcmsolver module.
commit abd0434c015fd3703a17e82c8a33da03cad3eafe
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Fri Jun 21 12:13:03 2013 -0400
Just experimenting with CMake for plugins.
commit 8978c845e4f84ebb2eade43c4b490078e4b67cb7
Author: crawdad <crawdad@vt.edu>
Date: Fri Jun 21 11:47:33 2013 -0400
Added some documentation to PSI4 CC codes.
commit 1ea68618e110e24dc418dfde0f27b644e421c9e8
Author: crawdad <crawdad@vt.edu>
Date: Fri Jun 21 11:17:04 2013 -0400
Added a-CCSD(T) to CC documentation.
commit e87e6e7025a848d237d8e0b0603b12df261f1d1f
Author: crawdad <crawdad@vt.edu>
Date: Fri Jun 21 10:31:36 2013 -0400
Finished moving PCM electrostatic integrals to factory.
commit 508487178987176db03cdb3be6e30cdde2c62489
Author: Daniel Crawford <crawdad@vt.edu>
Date: Fri Jun 21 09:19:20 2013 -0400
Shifting electrostatic potential integrals for PCM code into libmints
factory.
commit 2971e11996d0180e70affc60cfe20e5a6eb7c860
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Thu Jun 20 17:02:35 2013 -0400
Fixed strange error in DPD's destructor.
commit fff0fbd3e192d1323d96f0d32def38999084db68
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Thu Jun 20 08:12:50 2013 -0400
Modified the DPD destructor, until a strange segfault can be isolated.
commit 7e9b35432ca128f59dac86d745bb103d02c82d0a
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Wed Jun 19 16:13:36 2013 -0400
Refactored dpd_ to global_dpd_, to avoid potential clashes.
commit d6fae959290020bd265b5945ea93aca7f29a5548
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Wed Jun 19 15:47:57 2013 -0400
Updated aCC code, to handle new DPD calling conventions.
commit cdaa7d56b2fae91ebf31b22c257a90e831be8d5a
Merge: 7214f44 63d9e9f
Author: Justin Turney <justin.turney@gmail.com>
Date: Wed Jun 19 10:22:41 2013 -0400
Merge
commit a556dc924513842a660b2667ce73cd927ca3f5e7
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Tue Jun 18 18:55:57 2013 -0400
Removed shared_ptrs from the DPD tracking mechanisms. Only the DCFT code fails at this point.
commit 63d9e9fa90128915f0b662ee9103668410b6d1cd
Author: Daniel Crawford <crawdad@vt.edu>
Date: Mon Jun 17 11:50:16 2013 -0400
Fixed minor bug in B-CCD(T) code introduced by new a-CCSD(T) capabilities.
commit 8c48986ad106c531b0162879fcabe906f1748239
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Mon Jun 17 09:08:50 2013 -0400
More tweaks to the statics in DPD.
commit cf7d1ec0de28dfd667f826e13683f3ddab957b32
Author: Daniel Crawford <crawdad@vt.edu>
Date: Fri Jun 14 17:08:35 2013 -0400
Added production-level a-CCSD(T) energies with test case.
commit ddbdfef3a621de48920ebc9f99e2fe8888259da3
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Thu Jun 13 08:18:26 2013 -0400
DPD is now a class. Members are currently public, so that the usage is most consistent with the existing standards. Stil
commit e9f578d75f8bd4b66affdaf62d1e5b73ef602b80
Author: David Hollman <david.s.hollman@gmail.com>
Date: Mon Jun 10 16:57:00 2013 -0400
fixed problem with PyBuffer and threads. PyBuffer is now basically off by default (which it probably should have been to
commit f7cd275693ff3fe750b9c7f2f12f04f26080f9d5
Author: David Hollman <david.s.hollman@gmail.com>
Date: Mon Jun 10 11:49:02 2013 -0400
fixed gcc problem. Strange; not what I thought the problem would be
commit 9dccfa78b77b670b77294f1833349447fb4d7c9c
Author: Daniel Crawford <crawdad@vt.edu>
Date: Sun Jun 9 19:04:13 2013 +0200
Modifications to out-of-core calls in dpd_contract444().
commit 48c5bd571c03294e3e2ffa97c2462c32cee5bff5
Author: Ugur Bozkaya <ugrbzky@gmail.com>
Date: Sun Jun 9 18:16:30 2013 +0300
Really fix HTR40, now mode=sow works.
commit a6bb6f5a370b28f0c38de7ffe4015f8752f5e0ae
Author: Ugur Bozkaya <ugrbzky@gmail.com>
Date: Sun Jun 9 11:07:52 2013 +0300
A quick fix for HTR40.
commit 0fdf1c27a45288a51c182eba4b2d1fa0b7cc5df2
Author: Ugur Bozkaya <ugrbzky@gmail.com>
Date: Sun Jun 9 10:56:30 2013 +0300
OO methods will not cause segfault for Hydrogen atom any more. Adding a new database of hydrogen transfer reactions, HTR40
commit 1782b4ca08973837fbcaefc22de0ef72392687fa
Author: David Hollman <david.s.hollman@gmail.com>
Date: Wed Jun 5 19:04:43 2013 -0400
changes to grendel
commit 7da440506219e025020ad5eb7f393a2cd7ada81b
Author: David Hollman <david.s.hollman@gmail.com>
Date: Wed Jun 5 12:45:07 2013 -0400
Went ahead and added grendel to psi. Added tests to tests/testgrendel. The tests require the package 'nose'; grendel its
commit 7f86cb6956a0bf53e65dd3cd84494b4a7a59a5cd
Merge: 9afd852 c2869f8
Author: Justin Turney <justin.turney@gmail.com>
Date: Wed Jun 5 08:21:16 2013 +0200
Merge
commit c2869f8f9be5a635431da2fb083b70c0d3d78a1a
Author: David Hollman <david.s.hollman@gmail.com>
Date: Tue Jun 4 17:30:31 2013 -0400
more numpy __array_interface__, this time with Matrix
commit 9e513d46ff3042ff6c00f142e87d8b0ce625de66
Author: David Hollman <david.s.hollman@gmail.com>
Date: Tue Jun 4 16:34:04 2013 -0400
Added the PyBuffer class that supports the numpy __array_interface__ protocol so that buffer pointers can be used by pytho
commit 9afd8529c04d0279e9fd555a8f358cad08b89af3
Author: Justin Turney <justin.turney@gmail.com>
Date: Tue Jun 4 17:39:12 2013 +0200
stuff
commit adb3f21f8def02fce3df27c8da410f24786ead6e
Author: David Sherrill <sherrill@gatech.edu>
Date: Tue Jun 4 09:09:14 2013 -0400
Some stuff changed as docs updated
commit d908a192c4a166437b9f4b9904ea0668ac7fca1f
Author: Justin Turney <justin.turney@gmail.com>
Date: Tue Jun 4 14:31:10 2013 +0200
Andy's still working on this
commit b379279d8b46c60a9892a8bb505c499ceea29dcc
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Tue Jun 4 08:29:08 2013 -0400
Oops.
commit fad8dcc9966d5eb9ee67e5d414d30eba38889a3b
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Tue Jun 4 08:23:28 2013 -0400
More changes to cmake stuff.
commit 4b0347f5b56710e8b924cc2012558ae57efc7f93
Author: David Hollman <david.s.hollman@gmail.com>
Date: Thu May 30 16:22:04 2013 -0400
fixed export_mints so it compiles
commit 788f9277bbbd9e3160da22f6ddf98b84ee6739f6
Author: David Hollman <david.s.hollman@gmail.com>
Date: Thu May 30 10:17:35 2013 -0400
more python hooks for one body ints
commit f9014296f12c7f8682dd504a9d22c25824c55318
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Thu May 30 06:23:52 2013 -0400
Added CMake functionality, including Fortran linkage detection.
commit e95e29c28d5af94c3878cdc32c7213f95f367f99
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Thu May 30 06:23:18 2013 -0400
Added configure-like wrapper to cmake.
commit c09a7d2a4d9716437f883f439dffe40b87b83069
Author: David Sherrill <sherrill@gatech.edu>
Date: Mon May 27 14:43:42 2013 -0400
Merge my docs on monomer-centered basis sets with Lori's
commit 157326091393e2d689b45cf6ce35d655e108211a
Author: David Sherrill <sherrill@gatech.edu>
Date: Mon May 27 14:39:10 2013 -0400
Add documentation on monomer-centered basis sets in SAPT
commit 5cb38629a820ec3b5dee858d1eddd2fee8bc9ed9
Author: Justin Turney <justin.turney@gmail.com>
Date: Wed May 22 11:49:48 2013 -0400
Only fall back to PK method when the SCF_TYPE is DF, else error out
commit eec18cb98873204ecd610ce226c6c14aac60344d
Author: Justin Turney <justin.turney@gmail.com>
Date: Wed May 22 11:41:48 2013 -0400
Fixes #77 Falls back to non-DF SCF method when basis set is unavailable
commit 71dc180dd39cec3e2e04bd37403e5b31a131989f
Author: Justin Turney <justin.turney@gmail.com>
Date: Wed May 22 11:06:55 2013 -0400
Fixes interactive Psi4 when an input file does not exist
commit 17721528513ac839382d6a79afc296faed79ef56
Author: Justin Turney <justin.turney@gmail.com>
Date: Wed May 22 11:06:29 2013 -0400
Patches the python wrapping for the dimension object
commit 57cae015bb00d46a81d516118ce04e9444f35f83
Author: Justin Turney <justin.turney@gmail.com>
Date: Tue May 21 13:03:58 2013 -0400
Fixes #49
commit c6f7fcff88c2f8824f016d2cab19b2b10bc699df
Author: David Hollman <david.s.hollman@gmail.com>
Date: Mon May 20 17:50:08 2013 -0400
put one electron ints back in export_mints.cc
commit 2c3b9213cf14a99703e412ebb87f726ae2008cb1
Author: Justin Turney <justin.turney@gmail.com>
Date: Mon May 20 15:16:16 2013 -0400
Wrapper the Localizers
commit 7ae03d620055612a56408fa9399db73139d2b01d
Author: rparrish <robparrish@gmail.com>
Date: Sun May 19 20:05:01 2013 -0400
Local electrostatic sources added to A-SAPT. Frozen-core Disp fixed
commit d5001150fb7f8807ccff24606046c1ad726e1a37
Author: Daniel Crawford <crawdad@vt.edu>
Date: Sun May 19 05:59:44 2013 +0200
Corrected temp matrix dimensions in matrix.back_transform() to allow for
rectangular matrices..
commit b6547fedd0a7dd1558105eee6c9c686a22685df9
Author: Ugur Bozkaya <ugrbzky@gmail.com>
Date: Sat May 18 05:23:46 2013 +0300
More EKT for mp2.5
commit cbbdf6b984a430a99797ec4c71b2fba00fc44aac
Author: Ugur Bozkaya <ugrbzky@gmail.com>
Date: Sat May 18 05:15:17 2013 +0300
Working on EKT.
commit 0a62c374d225f005c0dacea191e58d1d804cd0f3
Author: Justin Turney <justin.turney@gmail.com>
Date: Wed May 15 16:39:42 2013 -0400
Fixes MRCC interface for UHF references
commit b2b6e53b14afadc46b58907e5ed504ae5e3c3627
Author: Daniel Crawford <crawdad@vt.edu>
Date: Wed May 15 19:45:19 2013 +0200
Corrected for p4util and p4const subdirs.
commit 083d48887fa16db7a21c8730bd0e630905fa9ca7
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Tue May 14 11:15:45 2013 -0400
Trivial cleanup of PCM parser.
commit 90f0b2bb357f58fe39fcb7a37017aec65e05ada2
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Tue May 14 11:01:53 2013 -0400
Added PCM preprocessor.
commit 9fdab5fadfff7fbc2edc704119f430ba5b18319b
Author: rparrish <robparrish@gmail.com>
Date: Mon May 13 04:33:54 2013 -0400
Whoops, thread safety
commit dcfd5f71e4930d64b7ca08374608c1ac64e02a8c
Author: rparrish <robparrish@gmail.com>
Date: Mon May 13 03:05:31 2013 -0400
Minor bug fix
commit e414e3320c2d13e13440be3ac146a417a2eac44f
Author: rparrish <robparrish@gmail.com>
Date: Sun May 12 23:02:54 2013 -0400
Added SAPT0 analysis to ASAPT output
commit c5396052361315eea8e8c750fed8196f6069f21a
Author: rparrish <robparrish@gmail.com>
Date: Sun May 12 22:42:55 2013 -0400
ASAPT working in the uncoupled induction picture. Time to visualize some stuff!
commit 0e16158c147e57b69b03e961b9cc63e7a0730bbf
Author: rparrish <robparrish@gmail.com>
Date: Sun May 12 22:29:47 2013 -0400
Useful breakdown of ExchInd terms
commit cc38505a6c9ffe8eb4d46bf93342f28c4739291c
Author: rparrish <robparrish@gmail.com>
Date: Sun May 12 21:56:21 2013 -0400
Almost done. Little bug in Exch-Ind20,u (B<-A), need to checkpoint to roll back and go term by term
commit 7abe14363767bd7735a8c7d5ef226dddbb016699
Author: rparrish <robparrish@gmail.com>
Date: Sun May 12 19:22:27 2013 -0400
About to get aggressive with ExchInd, let's checkpoint
commit 467f7ea63e8e047084388ca630707f6fd9cd6398
Author: rparrish <robparrish@gmail.com>
Date: Sun May 12 17:04:39 2013 -0400
Ind20,u working in ASAPT
commit d18b0ab235de90d1289a1aad4d67eb31c3798ca4
Author: rparrish <robparrish@gmail.com>
Date: Sun May 12 14:33:26 2013 -0400
Some improvements to DFTensor
commit dbbcf06124a79c56a30bbe5bd6f0f932ac9d3cda
Author: Taylor Mach <mactay@vt.edu>
Date: Sun May 12 13:50:01 2013 -0400
changes libqt/mat_print to fix Gprime and polarizability overflows
commit 41efaf3823471e0f55e7bd9796ec548bcf63533e
Author: rparrish <robparrish@gmail.com>
Date: Sun May 12 02:29:50 2013 -0400
Better look and feel, ready for some induction
commit fbbd6d8598a212d9df133eaf7af1d3ec415ce41e
Author: Francesco Evangelista <francesco@Francescos-MacBook-Pro.local>
Date: Sat May 11 23:31:15 2013 -0400
Added instructions to copy /lib/python/p4const and /lib/python/p4util when installing psi4.
commit fc82dab356095d06814f33aea3d1a8d2ec50d034
Author: rparrish <robparrish@gmail.com>
Date: Sat May 11 21:21:04 2013 -0400
A-SAPT implemented through Elst, Exch, Disp
commit 54fc0755f8d9192742275053de0b233b6e65bb6f
Merge: f66b491 1c242fb
Author: rparrish <robparrish@gmail.com>
Date: Thu May 9 00:47:38 2013 -0400
Random merge conflict? Never commit after 12 AM
commit f66b491ed8035aacbd8ab3f8d0bf881adb03f6cc
Author: rparrish <robparrish@gmail.com>
Date: Thu May 9 00:45:24 2013 -0400
Thresh likes to be tighter for localization
commit 32cc5f3cb2a9e4619ecef0c2af30889f3ba7e3e3
Author: rparrish <robparrish@gmail.com>
Date: Wed May 8 14:19:39 2013 -0400
Pipek-Mezey implemented (works the first time, very scary)
commit e5c62106fefb6eb35878b14ed5bffda1597be4d5
Author: David Sherrill <sherrill@gatech.edu>
Date: Wed May 8 14:03:27 2013 -0400
Remove unnecessary comments about symmetry c1 and no_reorient in the SAPT tutorial, since these are set automagically
commit bbe46e5585e8af47118787267da78cf7bb8256bc
Author: Justin Turney <justin.turney@gmail.com>
Date: Tue May 7 13:53:43 2013 -0400
Adds interactive interface for psi4.
commit b0b58b31fa404fedeb091a3a984034067bb449b4
Author: Ugur Bozkaya <ugrbzky@gmail.com>
Date: Tue May 7 07:02:46 2013 -0400
Moving definitions of OCC files to psifiles.h
commit ce057f69a595c4edb1dd3681531d3cb41684f847
Author: Justin Turney <justin.turney@gmail.com>
Date: Sun May 5 17:28:27 2013 -0400
Resolves error when using the external block
commit f1f9ddabe46a2127d6f41c7ff49e13a8e7ca51d7
Author: Justin Turney <justin.turney@gmail.com>
Date: Sun May 5 16:18:01 2013 -0400
Fixes issue preventing sapt5 from working
commit d0a45f9bf7e23588faf9883fcf25bbea2e22cc83
Author: Justin Turney <justin.turney@gmail.com>
Date: Sun May 5 07:00:37 2013 -0400
Resolves most warning generated by clang
commit 403f2aa03ac683e612b1d1c5ac136a2d1c9a46ab
Author: rparrish <robparrish@gmail.com>
Date: Fri May 3 15:03:17 2013 -0400
L-SAPT0 Elst, Exch, Disp, Exch-Disp working
commit 0dff415c23de7d864d5b803adb88836be4641bc3
Author: David Hollman <david.s.hollman@gmail.com>
Date: Fri May 3 14:05:51 2013 -0400
added back in a couple of functions for standalone version; don't know if they're still necessary, but it makes the code compile
commit a15e85f97a1f4a0383ce50b63858b1e86e26c5b3
Author: Justin Turney <justin.turney@gmail.com>
Date: Fri May 3 10:48:02 2013 -0400
Removes all references to PsiMod and replaces them with psi4
commit 37d1005dceeba252ae384fd8facb7aef76b97534
Author: Justin Turney <justin.turney@gmail.com>
Date: Fri May 3 09:12:05 2013 -0400
Found a PsiMod hiding
commit 84fcdf9dd4ee7c6c258cc3948463d87ac12ec82f
Merge: b55c058 0c9dc36
Author: Justin Turney <justin.turney@gmail.com>
Date: Fri May 3 08:40:59 2013 -0400
Resolves conflict
commit b55c05849ead987137c0a23ae159ba1dfd6273d6
Author: Justin Turney <justin.turney@gmail.com>
Date: Fri May 3 08:32:05 2013 -0400
Fixes typo in method name
commit 7f056b921d0d0482c4b5dd8e5774e5c18ea680ce
Author: Justin Turney <justin.turney@gmail.com>
Date: Fri May 3 08:10:20 2013 -0400
Restores python scripts that got nuked when I rebased/merged standalone
commit 4aec4da68298a5188cc5e93ce64a19495da77ee5
Author: Justin Turney <justin.turney@gmail.com>
Date: Fri May 3 08:09:45 2013 -0400
Fixes test cases to use 'psi4' not 'PsiMod'
commit 78d2dd7f28b7325bb13fac35e5da08820df4bd4e
Author: Justin Turney <justin.turney@gmail.com>
Date: Fri May 3 08:09:05 2013 -0400
Finally gets rid of all the deprecated string conversions
commit 14ebe88cb9b4e90befa225caa56e3d06b9a91ffd
Author: rparrish <robparrish@gmail.com>
Date: Thu May 2 22:44:49 2013 -0400
Some L-SAPT setup
commit 0c9dc36e4ba89baafecd3141339bd66068f43b80
Author: Rob Parrish <robparrish@gmail.com>
Date: Thu May 2 22:43:56 2013 -0400
Added Boys Localizer (thanks to Eugene) for L-SAPT idea
commit 047c5af09c204fc2e9279c745c0264e2637cef08
Author: Justin Turney <justin.turney@gmail.com>
Date: Thu May 2 15:32:39 2013 -0400
Removes compiler warnings
commit 35c22f51f89d489844ffa02400492cea77d7cf38
Author: Justin Turney <justin.turney@gmail.com>
Date: Thu May 2 14:59:49 2013 -0400
Cleanup compiler warnings
commit 409ef06195d298126ce5bc7f3bfcd1e233abe03a
Author: Justin Turney <justin.turney@gmail.com>
Date: Thu May 2 14:59:32 2013 -0400
Cleanup compilers warnings
commit df9db30f95819db157f356fa36e39d3b4d7840dc
Author: Justin Turney <justin.turney@gmail.com>
Date: Thu May 2 14:16:12 2013 -0400
Resolves conflicts
commit b0c9a2efbd8c5d5758a66655b3b59364d87aa1aa
Author: Justin Turney <justin.turney@gmail.com>
Date: Wed Oct 17 16:56:00 2012 -0400
Reordering of added basis sets
commit 1b0c6d75afbd0af36d6f283befd02d3a5f25234d
Author: David Hollman <david.s.hollman@gmail.com>
Date: Wed Oct 17 10:24:14 2012 -0400
oops...brain fart
commit 1ada72cab3e9cc76947fb0d4326787b419fd742a
Author: David Hollman <david.s.hollman@gmail.com>
Date: Wed Oct 17 09:57:59 2012 -0400
a few more small changes to export_mints.cc
commit 2bd072e8d909428f35fea09f9d95e5aacd726ca4
Author: Justin Turney <justin.turney@gmail.com>
Date: Thu May 2 12:55:00 2013 -0400
Resolves conflicts
commit 739e9974a3ef5ec355447182262d4c0977e51145
Author: Justin Turney <justin.turney@gmail.com>
Date: Thu May 2 12:54:20 2013 -0400
Resolves conflicts
commit afc5f7d2187983dbf0ecdb17ad4806d5e6c15823
Author: Justin Turney <justin.turney@gmail.com>
Date: Thu May 2 12:52:35 2013 -0400
Resolves conflicts
commit f03c1f8dcbde187f7cc644d9be54412c5be22265
Author: Justin Turney <justin.turney@gmail.com>
Date: Wed Oct 10 06:12:56 2012 -0400
Updated process.cc to properly handle when the environment is empty.
commit 172cd173f02df89626f9215f0b114871b9fa4cf0
Author: Justin Turney <justin.turney@gmail.com>
Date: Thu May 2 12:51:52 2013 -0400
Resolves conflict
commit 2243062a55cf765ab5c05a9040b548a976b1b272
Author: Justin Turney <justin.turney@gmail.com>
Date: Thu May 2 12:51:06 2013 -0400
Resolves conflicts
commit fa2741274c2e8367f1f97c86ea8bba4263d296e2
Author: Justin Turney <justin.turney@gmail.com>
Date: Thu May 2 12:49:45 2013 -0400
Resolves conflicts
commit 5f67eb00c6e88d2037037d41c3baadc0f96c2d72
Author: Justin Turney <justin.turney@gmail.com>
Date: Wed Oct 10 17:34:11 2012 -0400
Adds initial p4const
commit c3ff4a752c87abc3b050c7f9c1f4fa1189fcc742
Author: Justin Turney <justin.turney@gmail.com>
Date: Wed Oct 10 17:21:49 2012 -0400
Initial reorganization of python files
commit 3c39f6e94781fce70bfaccd2142b029d61fd0cf5
Author: Justin Turney <justin.turney@gmail.com>
Date: Wed Oct 10 17:12:43 2012 -0400
Replaces PsiMod with psi in documentation script
commit 6db2c88d9f2d410e8fa8491e9968d21bea958100
Author: Justin Turney <justin.turney@gmail.com>
Date: Thu May 2 12:43:26 2013 -0400
Forgot to add one to the resolution
commit 8445ce37df3b5c882b6a2b67bb5a705afcce0eb3
Author: Justin Turney <justin.turney@gmail.com>
Date: Thu May 2 12:42:35 2013 -0400
Resolves conflicts
commit a8667bbeb109da727691fd5d21fa5abd8317b2bc
Author: David Hollman <david.s.hollman@gmail.com>
Date: Tue Oct 16 15:09:12 2012 -0400
Python hooks for all available integral types in IntegralFactory()
commit 3c92590df48bd873537825178c9792e9b20bcbf7
Author: Justin Turney <justin.turney@gmail.com>
Date: Thu May 2 11:22:05 2013 -0400
Resolves conflict
commit 7ad994d9621173e6f8ebc735dca03454f4d1166a
Author: Justin Turney <justin.turney@gmail.com>
Date: Thu May 2 11:12:32 2013 -0400
Resolves conflict
commit 47333c6667bc6a6ce3643e4aa4d3da135e359663
Author: David Hollman <david.s.hollman@gmail.com>
Date: Tue Oct 9 15:55:46 2012 -0400
options hack?
commit 229c7d4c4dcb7dce6a7a8ebfd67282029c26140a
Author: David Hollman <david.s.hollman@gmail.com>
Date: Tue Oct 9 15:19:20 2012 -0400
stand-alone kind of working
commit 0c4e6fcfc4bec5c4d92fb7f4f8da3d66158c334a
Author: Justin Turney <justin.turney@gmail.com>
Date: Thu May 2 11:00:34 2013 -0400
Adds license header to include/*.h
commit 32e25b94c698023aa810c0c05f7a1a9422e9d8df
Author: Susi Lehtola <jussilehtola@fedoraproject.org>
Date: Thu May 2 12:18:10 2013 +0300
Created LICENSE file from license boilerplates.
commit 08ae186ca6cfab0903b1cdc34ab26c27b59909cb
Author: Justin Turney <justin.turney@gmail.com>
Date: Wed May 1 18:55:07 2013 -0400
Adds GPL2 license info to PSI4
commit 930093814f5211a958b2f9cc3063a6bf321d9f8e
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Wed May 1 17:27:52 2013 -0400
cmake recognizes custom python interpreter.
commit 49548e6515b9380229292554362869f47f2ed3fe
Author: Andy Simmonett <andysim@vortex.ccqc.uga.edu>
Date: Wed May 1 17:09:30 2013 -0400
Fixed order of libraries for multipass linkers, and allowed custom BLAS specification.
commit 25652a104791233803c923e6d4421d397c1cb775
Author: Justin Turney <justin.turney@gmail.com>
Date: Wed May 1 16:37:49 2013 -0400
Better error message when a basis set can't be found
commit 028006af9b80ec892ab75a4b07946a3e319ba039
Author: Justin Turney <justin.turney@gmail.com>
Date: Wed May 1 15:55:54 2013 -0400
Fixes PSI4 to work on Ubuntu systems
commit e3666169a2df32d088a50e030a51f6056bce14f1
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Wed May 1 15:07:13 2013 -0400
Custom compile and linker flags for cmake.
commit c7bf29ccbb43db8a0d1638964fe2ec07ec7ff2ca
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Wed May 1 13:58:36 2013 -0400
Fixed libint cmake build.
commit 07ae87e1c021c2f081f559fc5f1ce74eab57ee14
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Wed May 1 13:43:39 2013 -0400
CMake can parse some command line options, and now has some instructions.
commit 709940323e3011770906c8f5864ef620f2c863d2
Author: rparrish <robparrish@gmail.com>
Date: Wed May 1 12:21:54 2013 -0400
Some cleanup
commit 09505021d0343fc6eff8d6f176d4fdf09e7f9894
Author: Justin Turney <justin.turney@gmail.com>
Date: Wed May 1 10:49:25 2013 -0400
Removes file from CMakeLists.txt
commit 4bbc17d765eb4ef41d0dc882c522c788a6bddb7d
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Tue Apr 30 13:38:10 2013 -0400
CMake works: Added libthce and fixed boost include path.
commit dc0354297987ffca52cf2ae1fdc1406cc3d29365
Author: Justin Turney <justin.turney@gmail.com>
Date: Tue Apr 30 12:01:13 2013 -0400
Tells the user that a cartesian hessian was read in...if indeed it was.
commit 734d8c44c087ad813c36a874f5e36a06fc74a212
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Tue Apr 30 11:32:34 2013 -0400
Liboptions arrays are now available to Python.
commit ca671333c6c77447960f924d6c76d1f717885f81
Author: rparrish <robparrish@gmail.com>
Date: Tue Apr 30 03:56:51 2013 -0400
TDHF Dispersion working in dumb mode. Preparing for the jump to lightspeed
commit c8ceea31c32c84037827fa30c6778525434e9850
Author: rparrish <robparrish@gmail.com>
Date: Tue Apr 30 02:49:14 2013 -0400
Exciting work on Casimir-Poldar via Bukowski
commit 0b193b7ad5a2b8ac9389186d4dcaa0e2ca551b84
Author: Andy Simmonett <andy.simmonett@gmail.com>
Date: Mon Apr 29 12:52:23 2013 -0400
Restored older python detection mechanism in CMake.
commit 55f9cac4cf80d62e970b2a0e62a6617e24e9b38f
Author: rparrish <robparrish@gmail.com>
Date: Sun Apr 28 23:50:55 2013 -0400
Cleanup in DFT-SAPT (Currently the world's shortest SAPT0 code)
commit 144087bbef32471fa44789f1f248625b76b37b28
Author: rparrish <robparrish@gmail.com>
Date: Sat Apr 27 21:30:54 2013 -0400
Exch-Disp20 working. Very PANACHE-like.
commit f6b7d9a422cedd06d7cc77b4dfc22fc765a48958
Author: rparrish <robparrish@gmail.com>
Date: Sat Apr 27 01:34:21 2013 -0400
Generalized ERI terms coded in Exch-Disp20
commit 49ee8dc948ded1c56ee6ecde45d637a9d8ede810
Author: rparrish <robparrish@gmail.com>
Date: Sat Apr 27 00:11:02 2013 -0400
Disp20 working. Like a Corvette.
commit 16f92aa2f16c53282f20adf86e52cab23153e5bb
Author: rparrish <robparrish@gmail.com>
Date: Fri Apr 26 17:53:58 2013 -0400
Initial commit of the THCE, for DFT-SAPT use.
commit 22fdd7112a5342ea7f21fe581df8ddc837e40025
Author: rparrish <robparrish@gmail.com>
Date: Fri Apr 26 00:57:59 2013 -0400
Exch-Ind20 working. Lightspeed.
commit de6503839d810264bc0b24f21b6fe73b3585f808
Author: rparrish <robparrish@gmail.com>
Date: Thu Apr 25 14:26:36 2013 -0400
Exch(1) working in S^2 and S^\infty variants
commit d2f213b70b3764fcd1c819c0f238924b3cd53e87
Author: rparrish <robparrish@gmail.com>
Date: Thu Apr 25 12:13:31 2013 -0400
Timer for amplitudes
commit 44d95bd5261291d7f8fde6ec2be2a342def34eae
Author: Ugur Bozkaya <ugrbzky@gmail.com>
Date: Thu Apr 25 10:56:23 2013 -0400
A minor change in OCC.
commit cd61f8d8755544783beec0eb2f8872d53d308087
Author: David Sherrill <sherrill@gatech.edu>
Date: Wed Apr 24 17:41:50 2013 -0400
Expunge references to MPI in install instructions to avoid confusing users
commit e589f3584640d735696e187e915f2321ff4349c1
Author: David Sherrill <sherrill@gatech.edu>
Date: Wed Apr 24 17:40:04 2013 -0400
Add an exception in DETCI
commit c7f4cc0ab325540ca62c07b2bc20d6c6b9583398
Author: Ugur Bozkaya <ugrbzky@gmail.com>
Date: Wed Apr 24 14:10:11 2013 -0400
Some minor chnages in OCC.
commit 5aa04f10d49dfaff39a5ef327cee8ff027f180f7
Author: Ugur Bozkaya <ugrbzky@gmail.com>
Date: Wed Apr 24 11:44:17 2013 -0400
Revising PDM symmetrization issue for RHF ref.
commit 8d3a0729e6b6f501b44e44eb3c25c4088fcd49e0
Author: Justin Turney <justin.turney@gmail.com>
Date: Wed Apr 24 07:51:07 2013 -0400
Sorts orbitals in Molden file by energy
commit 2ca2f491b6834ec64455ad8fd71a763b026faf6e
Author: Justin Turney <justin.turney@gmail.com>
Date: Wed Apr 24 06:16:28 2013 -0400
Adds CMake target dependencies to bin
commit 741c053542fa2d3ad3ad0483aaaf057cf877bc96
Author: Justin Turney <justin.turney@gmail.com>
Date: Wed Apr 24 06:03:09 2013 -0400