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59 Commits

Author SHA1 Message Date
Axel Kohlmeyer 21a80e9b50
fix typo 2020-01-31 15:57:52 -05:00
Axel Kohlmeyer 8fd2ab78f1
Merge branch 'master' into nwchem 
# Conflicts:
#	doc/src/Howto_client_server.rst
#	doc/src/server_md.txt
 2020-01-31 15:56:25 -05:00
jboschen bc3807aa4b Fix sign of forces in AO mode, update h2o examples 2020-01-31 00:42:00 -06:00
Steve Plimpton 99dc283f82 Merge branch 'master' into message-iterate 2020-01-13 09:30:51 -07:00
Steve Plimpton b9d68f93af remove debug statement 2019-10-03 17:04:40 -06:00
Steve Plimpton 5c92e5aa01 added W minimization example 2019-10-03 17:02:04 -06:00
jboschen 319df973d9 Fix typo in cmd line 2019-10-02 11:27:21 -05:00
jboschen 80168d0d5a Automatically append input file to nwchemcmd 2019-10-02 11:11:50 -05:00
Steve Plimpton 214850088b add NWChem wrapper to client/server mode for AIMD 2019-09-27 15:28:48 -06:00
Richard Berger 9b703c6675 Fix file name 2019-08-20 16:54:37 -06:00
Richard Berger 2b42428d28 Extend lib interface to set fix external callback 
This allows creating a callback in Python and attaching it to
a fix external instance.
 2019-08-20 14:04:49 -06:00
Steve Plimpton 0bc648e23e add message quit protocol, to allow for non-quantum MD steps 2019-06-18 14:30:30 -06:00
Steve Plimpton f66ce801ad final testing 2018-08-31 16:21:45 -06:00
Steve Plimpton bc62002b1c units and doc changes 2018-08-31 16:05:24 -06:00
Steven J. Plimpton 83d453e78b updates to MD protocol and examples 2018-08-28 17:08:52 -06:00
Steven J. Plimpton b2c75cc0b9 enable LAMMPS/VASP coupling to work w/out using VASP 2018-07-24 17:29:52 -06:00
Steven J. Plimpton a4dbac63d3 more updates to the new MESSAGE package 2018-07-24 17:22:15 -06:00
Steven J. Plimpton ab1cc706cc change syntax of standard C include files 2018-07-24 11:55:56 -06:00
Steven J. Plimpton 2f55981224 new MESSAGE package for client/server/coupling 2018-07-23 15:58:33 -06:00
Axel Kohlmeyer 1f193e02e0 update to c++ style include header syntax 2018-05-21 16:49:00 -04:00
Steven J Plimpton 21ff4407ab update of COUPLE/simple examples 2018-01-16 10:48:38 -07:00
Steve Plimpton 59db5f6a17 update of Fortran-DFTB interface to be compatible with fix msst 2017-07-20 14:40:35 -06:00
Steve Plimpton f670dba3d0 3rd variant of Fortran wrapper for DFTB+ calling LAMMPS 2017-07-03 14:24:16 -06:00
Steve Plimpton 22fdb1fc14 SNAP changes by Aidan 2017-05-30 10:21:07 -06:00
Steve Plimpton d9891abdf4 new library functions 2016-10-27 09:34:04 -06:00
Axel Kohlmeyer 18cacb8e1d ignore *.mod generated by fortran compilers 2016-09-13 09:36:19 -04:00
sjplimp 4c107f450c git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15085 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-05-31 16:39:57 +00:00
sjplimp ac14f5bc36 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15084 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-05-31 16:38:36 +00:00
sjplimp 663551ee9f git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14073 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-09-24 22:48:45 +00:00
sjplimp d2a2124b56 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14072 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-09-24 22:48:28 +00:00
sjplimp 70128bfb92 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14054 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-09-24 20:01:39 +00:00
sjplimp d586a4bbbb git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12678 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-11-05 16:35:50 +00:00
sjplimp d291f079d5 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12668 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-10-30 16:12:28 +00:00
sjplimp bdffea2ea7 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12667 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-10-30 16:11:27 +00:00
pscrozi e9a0ca6dca git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12193 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-07-22 18:31:33 +00:00
sjplimp 661c056cdb git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10965 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-11-04 21:06:38 +00:00
sjplimp f839dbf2c5 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10510 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-08-01 16:25:10 +00:00
sjplimp b4a109bfe8 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9908 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-05-24 14:11:43 +00:00
sjplimp 3ba07ca1e6 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9641 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-03-11 21:37:15 +00:00
sjplimp 9b87f88124 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9227 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-01-04 17:58:46 +00:00
sjplimp ccbe10ff39 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9003 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-10-25 15:42:25 +00:00
sjplimp 6dcb5fb23d git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9002 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-10-25 15:35:14 +00:00
sjplimp 5f377d2d45 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8989 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-10-22 14:37:08 +00:00
sjplimp 25f111feaa git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8985 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-10-19 16:11:21 +00:00
sjplimp f74ab7aee2 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8768 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-09-11 14:27:02 +00:00
sjplimp 17a4a224a6 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8767 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-09-11 14:26:34 +00:00
sjplimp 127f12e6fa git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8669 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-08-15 14:18:34 +00:00
sjplimp 39818495c5 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8658 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-08-14 20:19:44 +00:00
sjplimp 5a74d4f88b git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8637 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-08-13 23:53:55 +00:00
sjplimp a2f01ca576 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8636 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-08-13 23:49:26 +00:00