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
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
7b4034d07a
reformat. compute/check some molecule properties
2021-03-02 23:05:27 -05:00
c44dbc567d
tweak test for creating atoms and bond from a molecule file
2021-03-02 22:41:09 -05:00
6ab8de58bc
add a few more tests
2021-03-02 22:26:40 -05:00
16631a0c18
add tests for one file with two molecules and two files with one each
2021-03-02 15:54:06 -05:00
e3942a0d48
update test to use stdio consistently
2021-03-02 12:53:15 -05:00
e4ce1de66b
add "death tests" for no molecule file and molecule file w/o atoms
2021-03-02 12:16:12 -05:00
861ad834c6
fix typo
2021-03-02 11:22:43 -05:00
01a32b67b0
add minimal unit test program for molecule files
2021-03-02 11:07:03 -05:00
ca8b268ad5
new convencience function for checking valid IDs (includes unit tests)
2021-03-02 11:02:09 -05:00
5407d2968a
update unit test reference
2021-02-28 23:33:05 -05:00
e75f1f2f82
Merge branch 'master' into relres-update
2021-02-28 23:20:44 -05:00
30d15b9b22
test for extract parameters in unit tests
2021-02-28 11:59:17 -05:00
1521c7a370
Merge pull request #2625 from yafshar/kim_citation
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Updating the kim citation report to lammps conventions
2021-02-26 20:38:28 -05:00
2ab9c34e52
Merge pull request #2631 from rbberger/python_additions
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Add LAMMPS output readers to Python package
2021-02-26 20:27:52 -05:00
e88c124da6
add extra cases for query unit test
2021-02-26 12:47:43 -06:00
aea0ceac03
Merge pull request #2632 from akohlmey/utils-regex-update
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Add new utils::strfind() function and update mini-regex code
2021-02-26 10:50:34 -05:00
cfc86f7a2d
add unit tests for new utils::strfind() function
2021-02-25 23:05:48 -05:00
f92089298d
Fix bug in AvgChunkReader and add docs
2021-02-25 16:56:19 -05:00
69245cb294
add unit tests for citeme class crc32 checks of unique citations
2021-02-25 15:52:38 -05:00
977ba9ff66
Add LogFile and AvgChunkFile readers
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Implements changes proposed in #144
2021-02-25 15:32:53 -05:00
03559dfe21
add tests for dihedral and improper style hybrid
2021-02-24 20:51:05 -05:00
a0a865643e
add missing coefficiencts to data file. no more need to set afterwards
2021-02-24 20:42:25 -05:00
2d1dcc95a6
update refrence data for impropers
2021-02-24 19:49:42 -05:00
a910c08b57
correct input
2021-02-24 19:39:14 -05:00
9fbec51ac6
update reference data
2021-02-24 19:34:39 -05:00
bd7c37d539
CHARMM dihedral styles require a matching pair style. add code for that.
2021-02-24 19:34:15 -05:00
cf9255a90d
avoid problems testing dihedrals and impropers
2021-02-24 18:37:58 -05:00
d81ca27e96
align tester sources with current state of other testers
2021-02-24 17:31:09 -05:00
c45658f1c7
Merge branch 'master' into improper-tester
2021-02-24 17:08:34 -05:00
6ecbcc277b
update death tests for removed commands
2021-02-23 09:59:24 -05:00
293ebad98f
Merge branch 'master' into kim_commands
2021-02-23 09:34:32 -05:00
5c00162367
Adding extra cases for 'kim query command'
2021-02-23 06:12:09 -06:00
ad93c64fa6
update the kim command unittests to match with the new kim param interface
2021-02-23 06:12:08 -06:00
29926c4f71
update kim command unittests with extra test cases for kim param command
2021-02-23 06:12:07 -06:00
1f109b0db2
update unittest for lammps_config_has_mpi() change
2021-02-17 15:50:45 -05:00
0c34810518
lmp.mpi4py will always be false if LAMMPS has been compiled without MPI support
2021-02-17 15:29:33 -05:00
db841dd412
correct return value when no packages are installed
2021-02-17 15:28:44 -05:00
90e748aa5c
Update the 'kim query' unittest
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Update the unittest with the latest extension.
Replace the discontinued model of
`EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000`
and replace it with the identical version,
`EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000`
2021-02-12 08:03:32 -06:00
6769ded03c
update the unittests with the latest interface changes
2021-02-12 06:16:34 -06:00
b75f046146
update pair_coeff in lj/relres unit test to FG and CG atoms
2021-02-09 09:47:32 -05:00
23acba4184
add simple pair style unit test input
2021-02-09 08:42:47 -05:00
01a05b88b4
avoid memory leak in unit test fixture
2021-02-08 10:43:18 -05:00
c810cda64c
must free MPI communicators created by MPI_Comm_split()
2021-02-08 10:40:20 -05:00
0f07215a2b
add utils::strdup() convenience function
2021-02-04 17:00:02 -05:00
49ea762300
Merge pull request #2571 from akohlmey/arg-info-class
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Add ArgInfo class for simpler processing of compute, fix, and variable references
2021-02-04 14:32:34 -05:00
5256631bee
test for correctly supporting the use of multiple calls to pair_style kim
2021-02-04 11:28:38 -06:00
