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c986dd9b97
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correct make command line example
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2022-07-27 05:25:36 -04:00 |
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2fb3608462
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update/correct contact info
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2022-06-22 07:06:16 -04:00 |
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37f056c455
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get array and vector sizes from the avaiable APIs
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2022-06-22 07:06:00 -04:00 |
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49331be33e
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simplify
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2022-06-22 07:05:30 -04:00 |
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3f6add4c40
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Merge branch 'fortran2_updates' of github.com:hammondkd/lammps into collected-small-fixes
# Conflicts:
# examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
# examples/COUPLE/fortran2/LAMMPS-wrapper.h
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2022-06-22 06:41:37 -04:00 |
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c0b109f715
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Fixed some typos and updated e-mail addresses in examples/COUPLE/fortran2
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2022-06-21 20:53:45 -05:00 |
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b0c673d856
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updates from Karl Hammond to adjust his email and correct an error message
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2022-06-21 20:37:20 -04:00 |
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792ae5dae5
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remove src/MESSAGE package and supporting dirs and doc pages
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2022-04-07 15:44:48 -06:00 |
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585f35235e
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add note to README files about age of the example
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2021-09-11 13:31:55 -04:00 |
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8cef98fae7
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update example to use current library interface. No need to use the namespace.
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2021-09-11 13:31:55 -04:00 |
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bd225e2484
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update example for dynamically loading LAMMPS with current library API
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2021-09-11 13:31:55 -04:00 |
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2e6a0112d3
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update URLs in some more files
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2021-05-24 16:19:37 -04:00 |
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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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