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e95cbf618b
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Merge branch 'master' into charge_regulation2
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2021-04-12 09:55:15 -04:00 |
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7d95943b7e
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increased bin size in example input file to avoid dangerous builds
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2021-04-12 01:46:39 -05:00 |
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d81f03706c
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Added an example using real units.
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2021-04-12 01:30:36 -05:00 |
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b6b101f29a
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update melt example to use velocity with loop geom for consistent velocities
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2021-04-09 09:54:47 -04:00 |
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1fe284dbba
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add examples for using fix rigid/nv?/small with fix deposit
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2021-04-06 07:55:43 -04:00 |
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c62b1b1050
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Merge remote-tracking branch 'github/master' into collected-small-changes
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2021-04-02 16:08:51 -04:00 |
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f48af95d49
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update gcmc example to use fix rigid/small
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2021-04-01 08:23:10 -04:00 |
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71dbf43e09
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error our when Fix:set_molecule() is called with unsupported fixes
also add example input for using fix rigid/small with fix deposit
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2021-03-30 11:10:59 -04:00 |
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9b29b1594b
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add support for bond/angle/dihedral/improper plugins
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2021-03-18 14:40:41 -04:00 |
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31009b0517
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Merge branch 'master' into plugin-loader
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2021-03-16 19:46:21 -04:00 |
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f72013c5db
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Update displace.mod
The pressure tensor was not computed as time-averaged quantity but as instantaneous value
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2021-03-14 12:36:46 +01:00 |
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e3d9c3126b
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revert back to not supporting loading plugins on windows
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2021-03-13 10:25:44 -05:00 |
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d05137455c
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ignore build folders
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2021-03-12 22:21:24 -05:00 |
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3e90b1971a
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add preliminary support for compiling/loading plugins on windows
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2021-03-12 22:21:11 -05:00 |
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7b4e143176
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support building plugins on MacOS (tested on version 11.0 aka Big Sur)
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2021-03-12 14:29:40 -05:00 |
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c3f6fb914f
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add CMake build environment demo for plugins
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2021-03-12 11:43:37 -05:00 |
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d95d5f1954
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store different factory variants in a union
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2021-03-11 23:52:35 -05:00 |
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83583c465e
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add support for command plugins with example
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2021-03-11 23:09:37 -05:00 |
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9209cbba92
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add support for loading plugins for fixes
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2021-03-11 21:19:04 -05:00 |
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f982d98574
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small tweaks
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2021-03-11 19:34:28 -05:00 |
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dfe4f7a49d
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small tweaks and simplify
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2021-03-11 19:33:50 -05:00 |
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ffda7fcc04
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simpler interfaces
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2021-03-11 14:02:21 -05:00 |
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8e1ccb6123
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next iteration: rename functions/files, split header, store dso handle
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2021-03-11 07:26:57 -05:00 |
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f68a7094ad
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include /omp variant into plugin example
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2021-03-09 18:44:51 -05:00 |
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f0381b48ca
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add example for loading a pair style
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2021-03-09 15:50:27 -05:00 |
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6b3f0ddd3b
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Merge pull request #2647 from agiliopadua/fep
Updated examples in USER-FEP
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2021-03-08 23:00:33 -05:00 |
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7ae2da0ace
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Merge pull request #2641 from pedroantoniosantosf/mliap_nn
Add support for neural network (nn) models to MLIAP package to compute energies and forces without going through Python
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2021-03-08 20:27:01 -05:00 |
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f17ac30875
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Merge pull request #2590 from markc242/relres-update
New pair style lj/relres
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2021-03-08 19:53:03 -05:00 |
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83fddb1123
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Merge branch 'master' into fep
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2021-03-08 23:21:11 +01:00 |
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ee07c88184
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Update fep examples
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2021-03-08 23:19:51 +01:00 |
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e26c9387ae
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Update fep examples CHhyd CH4-CF4
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2021-03-08 15:58:18 +01:00 |
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ce4d622b15
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Improved CH4hyd examples
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2021-03-08 00:05:48 +01:00 |
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eee08204c3
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Merge branch 'master' into mliap_nn
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2021-03-05 22:14:57 -05:00 |
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502d05c88a
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update reference log files for lj/relres
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2021-03-05 17:54:00 -05:00 |
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38586669f8
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Removed compute*.dat and *v2 files
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2021-03-04 19:03:11 -03:00 |
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862a5ad2b6
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Cleaned up names of PyTorch files
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2021-03-03 12:07:45 -07:00 |
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aa5da53b8a
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more rearranging, tried to elimiante unnecessary name elements
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2021-03-03 11:55:26 -07:00 |
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abfc4465b0
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Rearranged nn file locations and names
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2021-03-03 11:38:05 -07:00 |
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6c0c6ce3b0
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example Ta06A using nn
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2021-03-03 14:53:56 -03:00 |
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b7367e713a
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Update in.mliap.snap.nn.Cu
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2021-03-03 14:09:03 -03:00 |
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8f9520b4bb
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Create log.Cu_nn
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2021-03-03 13:39:26 -03:00 |
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38d076e22e
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Updating nn example and mliap .rst
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2021-03-03 13:36:00 -03:00 |
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390e6eb965
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Merge branch 'master' into fep
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2021-03-03 14:01:43 +01:00 |
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21dd629acf
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correct C7 in Ethanol example for USER-FEP. update logs
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2021-03-03 05:36:42 -05:00 |
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e75f1f2f82
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Merge branch 'master' into relres-update
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2021-02-28 23:20:44 -05:00 |
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175e6c964a
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Documentation and examples updated according to @sjplimp request
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2021-02-28 21:30:55 -05:00 |
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1521c7a370
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Merge pull request #2625 from yafshar/kim_citation
Updating the kim citation report to lammps conventions
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2021-02-26 20:38:28 -05:00 |
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335a6308d0
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update kim query example log file
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2021-02-26 13:04:29 -06:00 |
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3d96d0a674
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Fix wrong group name output in fix ave/chunk
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2021-02-25 15:34:29 -05:00 |
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c16064d493
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update kim examples log files
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2021-02-25 08:23:26 -06:00 |
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