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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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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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897c337e1c
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apply suggested improvements and clarifications
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2021-03-03 21:27:05 -05:00 |
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26086e04a5
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add option to set the runtime path on installation (vs. the default to remove it)
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2021-03-03 17:59:05 -05:00 |
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73c36f5e12
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Merge branch 'mliap_nn' of github.com:pedroantoniosantosf/lammps into mliap_nn
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2021-03-03 14:27:25 -07:00 |
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cf04303daf
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Final edits to doc page
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2021-03-03 14:27:04 -07:00 |
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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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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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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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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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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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404d46c5b6
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add missing keyword to list
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2021-03-03 05:37:41 -05:00 |
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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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7b4034d07a
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reformat. compute/check some molecule properties
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2021-03-02 23:05:27 -05:00 |
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c44dbc567d
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tweak test for creating atoms and bond from a molecule file
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2021-03-02 22:41:09 -05:00 |
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6ab8de58bc
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add a few more tests
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2021-03-02 22:26:40 -05:00 |
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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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d17daf150b
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Update to use cutoff term
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2021-03-02 20:55:37 -05:00 |
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3ab5b5f63a
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Documentation updated according to @sjplimp request
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2021-03-02 18:57:23 -05:00 |
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16631a0c18
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add tests for one file with two molecules and two files with one each
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2021-03-02 15:54:06 -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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e3942a0d48
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update test to use stdio consistently
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2021-03-02 12:53:15 -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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e4ce1de66b
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add "death tests" for no molecule file and molecule file w/o atoms
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2021-03-02 12:16:12 -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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861ad834c6
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fix typo
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2021-03-02 11:22:43 -05:00 |
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01a32b67b0
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add minimal unit test program for molecule files
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2021-03-02 11:07:03 -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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2d96a01bb2
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use trim functions in utils to remove whitespace and comments
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2021-03-02 11:03:51 -05:00 |
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e09f4b6e7a
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simplify checking for valid molecule ID
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2021-03-02 11:03:17 -05:00 |
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ca8b268ad5
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new convencience function for checking valid IDs (includes unit tests)
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2021-03-02 11:02:09 -05:00 |
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59eaa46f8d
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Tweaked README.md and changed permissions on source
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2021-03-01 17:41:02 -07:00 |
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4b66c1e570
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better error message for incorrect range string
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2021-03-01 12:36:29 -05:00 |
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0f63f07ce5
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Merge pull request #2634 from evoyiatzis/master
Small extension of extract method in Buckingham pair styles
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2021-03-01 09:03:49 -05:00 |
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