e2e6639013
add typecast to avoid (unlikely but possible) integer overflows.
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this will silence a lot of static code analysis warnings
2021-02-02 17:27:04 -05:00
1312a76dec
eliminate use of strtok() by using ValueTokenizer class
2021-01-29 16:25:32 -05:00
36a5e9d20e
Added some author credits
2020-12-03 19:36:52 -07:00
7c1634e57f
Squashed commit for MLIAPPY package
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Includes CMAKE install, doc updates, example files.
2020-11-06 13:12:59 -07:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
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The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
bb7447363c
more include cleanup and IWYU tweaks
2020-09-04 07:22:39 -04:00
88ddfa4eb0
more IWYU cleanup in packages
2020-09-03 05:20:02 -04:00
4396dbd9a3
move Force::open_potential() to utils::open_potential()
2020-08-29 22:37:14 -04:00
095c6a9850
Finished cleaning up and testing. MLIAPData class is now fully integrated with ComputeMLIAP and PairMLIAP
2020-07-11 19:01:16 -06:00
c3f8644613
Merge branch 'master' into compute-mliap
2020-07-03 14:26:38 -06:00
aee3d9f2cd
Generated working example, not quite correct
2020-07-01 15:03:45 -06:00
edfb4076ff
remove dead code and unused variables
2020-06-30 16:32:30 -04:00
96d943513e
more output cleanup in MISC, MLIAP, MOLECULE, and POEMS
2020-06-29 11:48:54 -04:00
bbd9af0d6f
Fixed a few minor problems
2020-06-22 09:11:38 -06:00
549c6343f3
Merged MLIAP package into latest LAMMPS created SNAP, quadratic SNAP, and ChemSNAP examples
2020-06-21 18:05:34 -06:00
0443ac2dd4
Created class ComputeSNAP, not completely finished, but compiles
2020-04-07 20:51:39 -06:00
b5dfdc4fa4
Separated out class hierarchy
2020-04-05 00:17:31 -06:00
