a2bcd7fe68
programmer documentation update
2021-03-12 00:07:52 -05:00
930c0fca30
must link with -ldl
2021-03-11 23:59:23 -05:00
d95d5f1954
store different factory variants in a union
2021-03-11 23:52:35 -05:00
524c62994e
update docs
2021-03-11 23:12:00 -05:00
dde00ab344
add plugin command documentation
2021-03-11 23:10:26 -05:00
83583c465e
add support for command plugins with example
2021-03-11 23:09:37 -05:00
256c478a6b
reorder functions and make header and implemention order consistent
2021-03-11 22:34:47 -05:00
347db1458d
always link with libdl.so/.a or equivalent except on windows
2021-03-11 22:34:23 -05:00
620dd09509
delete active fixes when unloading fix style plugin
2021-03-11 21:36:14 -05:00
3d1c6b30af
refuse to load a plugin over an existing plugin for the same style
2021-03-11 21:19:29 -05:00
9209cbba92
add support for loading plugins for fixes
2021-03-11 21:19:04 -05:00
f982d98574
small tweaks
2021-03-11 19:34:28 -05:00
b252946fba
now fix windows compile for real
2021-03-11 19:34:13 -05:00
dfe4f7a49d
small tweaks and simplify
2021-03-11 19:33:50 -05:00
c61de8740c
add preliminary documentation for plugin command and about how to write plugins
2021-03-11 19:33:07 -05:00
3ec9f2fd5e
whitespace
2021-03-11 17:44:11 -05:00
ee8246f590
recover compilation on windows
2021-03-11 17:44:05 -05:00
b8ae2f5c6f
add comments, extra checks, have output only on MPI rank 0
2021-03-11 17:41:08 -05:00
c78ddb29dd
implement reference counting and means to close unused DSO. Must delete pair style when plugin version is in use
2021-03-11 16:57:37 -05:00
36ccb4ddb9
Merge branch 'master' into plugin-loader
2021-03-11 15:02:33 -05:00
ffda7fcc04
simpler interfaces
2021-03-11 14:02:21 -05:00
8e1ccb6123
next iteration: rename functions/files, split header, store dso handle
2021-03-11 07:26:57 -05:00
56e3962d9c
Merge pull request #2648 from akohlmey/next_lammps_version
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Update version strings for the next patch release
2021-03-10 18:05:55 -05:00
27ac2bb485
Merge pull request #2652 from rbberger/small_fixes
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Collection of small changes
2021-03-10 15:15:23 -05:00
fcec6699ac
Merge pull request #2651 from athomps/snap-element-checking
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Tightened up the consistency checks on SNAP elements and LAMMPS types
2021-03-10 14:48:54 -05:00
96e92949d0
Merge pull request #2649 from ellio167/kim-citation-update
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Add support for unpublished KIM potential citations and citation from pair_kim
2021-03-10 12:21:51 -05:00
592490be4e
add unload/list commands
2021-03-10 09:50:28 -05:00
f092eb01e4
Correct array destruction in mliap_model_nn.cpp
2021-03-10 07:36:10 -05:00
ba7872ad5f
modernize, simplify, and errorcheck SNAP potential file parse
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Specifically this commit makes the following changes:
- use fmtlib to avoid temporary string buffers and snprintf()
- use fmtlib for more specific error messages
- use Tokenizer class instead of strtok() for thread safe and simpler parsing
- use std::string() and '==' for string comparisons
- use utils::*numeric() instead of atoi()/atof() for parsing values
2021-03-10 06:17:47 -05:00
c6bf9a893a
rearrange include file order
2021-03-10 06:13:04 -05:00
c9ea640320
whitespace fixes (no tabs, no trailing whitespace)
2021-03-10 04:58:57 -05:00
2162d2fb3f
Clarified rules about SNAP elements and LAMMPS types
2021-03-09 19:19:36 -07:00
9329ab6ab8
Added another check specially for chemsnap
2021-03-09 19:14:17 -07:00
115723a4d4
Tightened up the consistency checks on SNAP elements and LAMMPS types
2021-03-09 18:38:47 -07:00
f68a7094ad
include /omp variant into plugin example
2021-03-09 18:44:51 -05:00
fb39ceaaeb
fix whitespace and typo
2021-03-09 16:00:14 -05:00
f0381b48ca
add example for loading a pair style
2021-03-09 15:50:27 -05:00
27a81ffc86
add initial version of a plugin loader interface (for pair styles)
2021-03-09 15:34:48 -05:00
c00887020e
Add support for unpublished KIM potential citations and citation from pair_kim
2021-03-09 10:56:50 -06:00
571a65a06d
step version strings for the next patch release
2021-03-09 07:26:59 -05:00
6b3f0ddd3b
Merge pull request #2647 from agiliopadua/fep
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Updated examples in USER-FEP
2021-03-08 23:00:33 -05:00
7ae2da0ace
Merge pull request #2641 from pedroantoniosantosf/mliap_nn
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Add support for neural network (nn) models to MLIAP package to compute energies and forces without going through Python
2021-03-08 20:27:01 -05:00
37afa0e6d5
Merge pull request #2638 from akohlmey/parse-molecule-refactor
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Further refactor parsing of molecule files
2021-03-08 20:04:07 -05:00
f17ac30875
Merge pull request #2590 from markc242/relres-update
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New pair style lj/relres
2021-03-08 19:53:03 -05:00
728b4801fd
Use other example for thermo_style multi test
2021-03-08 18:15:43 -05:00
83fddb1123
Merge branch 'master' into fep
2021-03-08 23:21:11 +01:00
ee07c88184
Update fep examples
2021-03-08 23:19:51 +01:00
d1c79d54fa
Merge remote-tracking branch 'github/master' into mliap_nn
2021-03-08 16:33:38 -05:00
80b902c0c5
Merge pull request #2644 from akohlmey/collected-small-changes
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Small bug fix for fixes to fix deposit and fix pour
2021-03-08 16:26:39 -05:00
fc8b3bcfd6
Fixed bigint check
2021-03-08 14:00:34 -07:00
