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NWChem/contrib
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edoapra 040faafa1b
update [ci skip]
2019-11-01 23:05:42 -07:00
..
baker_ts Add the examples from Baker's 1996 J. Comp. Chem. paper. 2005-08-16 18:49:07 +00:00
basis_set_exchange java code to dump data from bse.pnl.gov 2017-03-20 22:44:33 +00:00
basissets HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
contributors HvD: Adding a script that reports the user IDs of people who have checked 2014-01-06 23:08:25 +00:00
distro-tools convert TCE cuda codes to hip codes which can run on AMD GPUs 2019-02-16 16:02:50 +08:00
dntmc HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
doi Update DOI resolver 2019-09-17 18:36:16 +09:00
doxygen HvD: Fixed a mistake that caused the call graphs to be suppressed (even when you 2015-04-23 21:14:43 +00:00
fde/freeze_thaw_example An wrapper if one wants to perform freeze_thaw with the frozen density fragments, along with example files 2015-09-25 15:35:09 +00:00
git.nwchem update [ci skip] 2019-11-01 23:05:42 -07:00
gprof2tree HvD: Update the ID: revision number thing. 2015-08-24 19:24:06 +00:00
hessian HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
ibm_sp@anl HTMLing READMES 1996-04-17 20:40:29 +00:00
ibm_sp@mhpcc SVN supports setting files executable bit. Good to get this right early. 2009-04-16 21:01:48 +00:00
javasupport HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
loadleveler fixed coupel of bugs when filename was supplied 2000-12-05 01:35:02 +00:00
mapointer_test HvD: Even more versions of mafdecls.fh and global.fh to hack to make 2012-11-21 21:33:22 +00:00
marat HvD: Turning the Id: expansion on. 2012-05-21 23:24:13 +00:00
mov2asc make mpi work?? 2016-08-22 22:29:41 +00:00
nqe HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
openmp_tests HvD: The status argument to send and recv calls is actually an array. This is fixed 2017-01-25 01:36:58 +00:00
parsers updated spectrum parser to work for newer TDDFT root output format 2013-07-11 18:06:32 +00:00
pbs remove DEC OS/F support 2018-08-10 10:44:41 -07:00
perf_tests correct comment about availability of AVX-512ERI 2017-02-12 00:49:25 +00:00
pseudopotentials HvD: Added SVN Id: tag and turned its expansion on. 2011-11-05 06:53:49 +00:00
python Make more examples Python 3 compatible 2018-10-08 12:34:53 -07:00
qmd_tools added -peratomx (y and z) options to get x-component of VDOS for each atom 2019-08-09 09:12:40 -07:00
quasar chem library yaml generator with updated schema link 2018-10-29 08:06:32 -07:00
rasmolmovie HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
robodoc HvD: Added some experimental scripts for source code documentation generation. 2012-03-09 02:53:09 +00:00
rpm_spec_file HvD: Adding the spec file I used to generate the RPM for Imperial College 2015-04-02 01:22:38 +00:00
seetex HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
socrates HvD: Added SVN Id: tag and turned its expansion on. 2011-11-05 06:53:49 +00:00
solaris Added instruction for solaris 5.5 on fermi.emsl.pnl.gov 1996-08-21 00:07:44 +00:00
t3d@nersc Update a bit 2000-11-01 23:28:28 +00:00
validate HvD: Extended the validate script so that one can choose the diff 2014-01-17 01:54:19 +00:00
workstations HTMLing READMES 1996-04-17 21:07:09 +00:00
xeonphi scripts for intel pearls book 2014-10-15 01:11:17 +00:00
add_Id HvD: Added automatic setting of NWCHEM_TOP if that environment variable is 2011-11-05 06:05:30 +00:00
add_Id_C HvD: A few scripts to automatically add $Id: $ constructs to files. For simplicity they 2010-10-30 07:27:37 +00:00
add_Id_Fortran HvD: A few scripts to automatically add $Id: $ constructs to files. For simplicity they 2010-10-30 07:27:37 +00:00
add_Id_Makefile HvD: The makefiles in NWChem often rely on include files. These make include 2011-10-10 06:15:13 +00:00
aix-renamer HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
da_rec_size.f HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
dbl2sngl_check tools to use 1998-09-29 19:31:43 +00:00
findconstfh.pl HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
Fixinclude HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
getmem.nwchem 30% memory for os 2019-10-28 17:51:41 -07:00
latex_pretty_table.pl Best called from emacs with C-u ESC-| 1995-07-18 23:30:13 +00:00
smartlog Script that executes and parses output of cvs log command. Helpful 2004-06-01 22:44:25 +00:00
svn_expand_Id HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
uncontract HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
update_look HvD: In the CVS era the $Id: $ tags in the source code files would 2010-10-29 18:04:21 +00:00
view_steps.pl Typo in output. 1995-07-07 19:42:51 +00:00