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511a1a5395
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Update comments mentioning lammps.py
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2020-12-17 12:13:06 -05:00 |
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5fb90694eb
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add LAMMPS_LIB_MPI flag to COUPLE-fortran2
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2020-11-28 17:38:29 +08:00 |
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adf74b3a22
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use https://lammps.sandia.gov based URLs consistently
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2020-10-21 16:45:30 -04:00 |
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2ed11f55d6
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fix URLs to documentation files
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2020-10-21 11:12:13 -04:00 |
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dc8e6bc5ab
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mention example using the new Fortran module in examples/COUPLE/simple
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2020-10-14 23:29:03 -04:00 |
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84c9fcf6e9
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add legacy warning to F77 style Fortran wrapper
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2020-10-09 11:15:15 -04:00 |
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5457accb3d
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make the legacy fortran wrapper work (again)
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2020-10-09 07:52:36 -04:00 |
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ca3d10fa39
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need to define LAMMPS_LIB_MPI
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2020-10-09 07:37:25 -04:00 |
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086a71ba46
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incorporate LAMMPS fortran2 interface updates and apply a few corrections
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2020-10-02 00:07:01 -04:00 |
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2c7a686220
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update fortran2 module
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2020-10-01 23:20:52 -04:00 |
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02c1480546
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update README in examples/COUPLE/simple
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2020-09-24 02:17:11 -04:00 |
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ac78f8f1e1
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update examples/COUPLE/simple sources to work with the current version of LAMMPS
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2020-09-24 01:30:34 -04:00 |
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4cbf821af3
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modernize example
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2020-09-20 14:03:13 -04:00 |
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bb9ffe2edc
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simple.c: fix lammps include
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2020-04-06 14:15:47 -06:00 |
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f30116311f
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cmake: add simpleC to CMakeLists.txt
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2020-03-28 17:57:53 -06:00 |
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4aadb554a3
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cmake: replace incl. dir hack by even better hack
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2020-03-28 08:43:13 -06:00 |
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b245872bae
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cmake: replace include dir hack by a different hack
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2020-03-28 08:28:41 -06:00 |
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16ac65e8cf
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cmake: make mpi public again
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2020-03-27 15:01:51 -06:00 |
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6f8915e0a5
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cmake: updated COUPLE/simple cmake
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2020-03-27 13:55:34 -06:00 |
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e601fa4e8d
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cmake: add example CMakeLists.txt for xamples/COUPLE/simple
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2020-03-26 08:42:00 -06:00 |
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649a8cc01a
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Fix typo
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2020-03-14 13:57:48 +09:00 |
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e87b3a21c2
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complete documentation for LAMMPS plugin coupling example
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2020-02-25 14:10:55 -05:00 |
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4180b4a7d6
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add example to COUPLE folder demonstrating loading LAMMPS as a plugin.
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2020-02-25 19:07:49 +01:00 |
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21a80e9b50
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fix typo
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2020-01-31 15:57:52 -05:00 |
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8fd2ab78f1
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Merge branch 'master' into nwchem
# Conflicts:
# doc/src/Howto_client_server.rst
# doc/src/server_md.txt
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2020-01-31 15:56:25 -05:00 |
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bc3807aa4b
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Fix sign of forces in AO mode, update h2o examples
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2020-01-31 00:42:00 -06:00 |
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99dc283f82
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Merge branch 'master' into message-iterate
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2020-01-13 09:30:51 -07:00 |
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b9d68f93af
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remove debug statement
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2019-10-03 17:04:40 -06:00 |
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5c92e5aa01
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added W minimization example
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2019-10-03 17:02:04 -06:00 |
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319df973d9
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Fix typo in cmd line
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2019-10-02 11:27:21 -05:00 |
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80168d0d5a
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Automatically append input file to nwchemcmd
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2019-10-02 11:11:50 -05:00 |
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214850088b
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add NWChem wrapper to client/server mode for AIMD
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2019-09-27 15:28:48 -06:00 |
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9b703c6675
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Fix file name
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2019-08-20 16:54:37 -06:00 |
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2b42428d28
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Extend lib interface to set fix external callback
This allows creating a callback in Python and attaching it to
a fix external instance.
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2019-08-20 14:04:49 -06:00 |
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0bc648e23e
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add message quit protocol, to allow for non-quantum MD steps
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2019-06-18 14:30:30 -06:00 |
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f66ce801ad
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final testing
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2018-08-31 16:21:45 -06:00 |
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bc62002b1c
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units and doc changes
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2018-08-31 16:05:24 -06:00 |
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83d453e78b
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updates to MD protocol and examples
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2018-08-28 17:08:52 -06:00 |
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b2c75cc0b9
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enable LAMMPS/VASP coupling to work w/out using VASP
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2018-07-24 17:29:52 -06:00 |
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a4dbac63d3
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more updates to the new MESSAGE package
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2018-07-24 17:22:15 -06:00 |
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ab1cc706cc
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change syntax of standard C include files
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2018-07-24 11:55:56 -06:00 |
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2f55981224
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new MESSAGE package for client/server/coupling
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2018-07-23 15:58:33 -06:00 |
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1f193e02e0
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update to c++ style include header syntax
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2018-05-21 16:49:00 -04:00 |
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21ff4407ab
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update of COUPLE/simple examples
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2018-01-16 10:48:38 -07:00 |
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59db5f6a17
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update of Fortran-DFTB interface to be compatible with fix msst
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2017-07-20 14:40:35 -06:00 |
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f670dba3d0
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3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
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2017-07-03 14:24:16 -06:00 |
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22fdb1fc14
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SNAP changes by Aidan
|
2017-05-30 10:21:07 -06:00 |
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d9891abdf4
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new library functions
|
2016-10-27 09:34:04 -06:00 |
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18cacb8e1d
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ignore *.mod generated by fortran compilers
|
2016-09-13 09:36:19 -04:00 |
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4c107f450c
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15085 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-05-31 16:39:57 +00:00 |
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