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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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592490be4e
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add unload/list commands
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2021-03-10 09:50:28 -05:00 |
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fb39ceaaeb
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fix whitespace and typo
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2021-03-09 16:00:14 -05:00 |
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27a81ffc86
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add initial version of a plugin loader interface (for pair styles)
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2021-03-09 15:34:48 -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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37afa0e6d5
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Merge pull request #2638 from akohlmey/parse-molecule-refactor
Further refactor parsing of molecule files
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2021-03-08 20:04:07 -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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d1c79d54fa
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Merge remote-tracking branch 'github/master' into mliap_nn
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2021-03-08 16:33:38 -05:00 |
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fc8b3bcfd6
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Fixed bigint check
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2021-03-08 14:00:34 -07:00 |
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025b18999a
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Cleaned up the MLIAPData variable names
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2021-03-08 13:31:24 -07:00 |
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f1e01274b1
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fix pyx file location
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2021-03-08 12:15:21 -05:00 |
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1220aa2eff
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acquire GIL before updating python path
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2021-03-06 14:40:18 -05:00 |
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42035ef99f
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forgot to include header for Error class
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2021-03-06 00:28:12 -05:00 |
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db8f378a20
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add check when system becomes too large for MLIAP package
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2021-03-05 23:14:57 -05:00 |
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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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ed5b573286
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whitespace fixes
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2021-03-05 22:14:46 -05:00 |
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cfcf30975d
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move .pyx file back where it belongs
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2021-03-05 22:14:21 -05:00 |
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08a25af1c9
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catch format errors and print suitable error message
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2021-03-05 18:04:05 -05:00 |
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0e6736b614
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correct logic for detectig 4-byte UTF-8 characters
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2021-03-05 17:57:09 -05:00 |
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facb7bd269
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make logic explicit through use of parentheses
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2021-03-05 17:54:25 -05:00 |
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b62a208f4a
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edit citation reminder short message to match new conventions
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2021-03-05 17:23:55 -05:00 |
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2777eafe98
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small fix for previous fix for fix pour and fix deposit
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2021-03-05 14:15:59 -05:00 |
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d8daf1da4c
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next_reneighbor should be initialized in setup_pre_exchange()
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2021-03-05 06:30:41 -05:00 |
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39abc9dce3
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nfirst should be a bigint
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2021-03-05 06:30:23 -05:00 |
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135099e23f
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next_reneighbor must be initialized in setup_pre_exchange()
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2021-03-05 06:08:06 -05:00 |
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2f4fc31696
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since nfirst stores the timestep, it must be a bigint
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2021-03-05 06:07:36 -05:00 |
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de6bae6333
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stabilize timer based load balancing by adding minimum time of 0.1 seconds
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2021-03-05 05:40:28 -05:00 |
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add929fa06
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Removed incorrect and useless early-exit
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2021-03-04 11:48:42 -07:00 |
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9b98981e6e
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Merge branch 'mliap_nn' of github.com:pedroantoniosantosf/lammps into mliap_nn
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2021-03-04 08:49:29 -07:00 |
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3bda036ca5
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Eliminated shortcut exit that was causing memory overflow
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2021-03-04 08:49:06 -07:00 |
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31cf07947e
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fix typo
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2021-03-04 03:11:45 -03:00 |
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97d1964383
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Merge branch 'master' into collected-small-changes
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2021-03-03 21:49:48 -05:00 |
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73c874a042
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whitespace
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2021-03-03 21:29:59 -05:00 |
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2f9cca97a9
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Removed static functions and cmath include from header
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2021-03-03 13:12:02 -07:00 |
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26c5cdfb92
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whitespace
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2021-03-03 13:49:15 -05:00 |
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f455869de3
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update a few more error messages
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2021-03-03 13:43:54 -05:00 |
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4af4c0a99b
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parsing is done on all MPI ranks, so we better use error->all() instead of error->one()
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2021-03-03 08:43:51 -05:00 |
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2db78823a0
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open() method not really needed.
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2021-03-03 08:43:23 -05:00 |
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f02b0cf09b
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review error messages for Coords, Types, Molecules, and Fragments sections
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2021-03-03 08:24:21 -05:00 |
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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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7ddb0c7014
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clarify some more error messages
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2021-03-02 22:26:23 -05:00 |
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92ff812e9d
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simplify
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2021-03-02 15:53:33 -05:00 |
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d6dbdfdbe6
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detect and warn about unknown header keywords (instead of error out on an empty line)
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2021-03-02 15:53:17 -05:00 |
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eecc85659d
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add missing line
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2021-03-02 12:43:06 -05:00 |
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60694b2a94
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better error check and error message when looking for section headers
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2021-03-02 11:59:54 -05:00 |
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371ee63c2c
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begin refactor of parsing of sections
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2021-03-02 11:06:24 -05:00 |
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e941d0fd4a
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simplify parsing of keywords
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2021-03-02 11:05:18 -05:00 |
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