2f8770971c
make use of utils::strdup() and simplify
2021-03-16 01:17:10 -04:00
3d67d1eee9
simplify
2021-03-16 00:50:29 -04:00
68b6296f90
accept negative numbers for group definition by id
2021-03-15 21:53:27 -04:00
154ae86469
fix bug
2021-03-15 21:42:43 -04:00
f835d5e69e
refactor utils::expand_args()
2021-03-15 20:50:26 -04:00
ece2433208
use utils::strdup() for duplicating strings
2021-03-15 17:55:19 -04:00
a6a2879807
add a few more tokenizer test cases for added use cases.
2021-03-15 12:02:58 -04:00
63110fd588
replace use of strtok() with Tokenizer class
2021-03-15 12:02:38 -04:00
dbf7b9c24a
simplify and get rid of strtok()
2021-03-15 11:28:25 -04:00
23e4078b4e
use enumerator constants from base class
2021-03-15 11:27:57 -04:00
ffb86eb2ab
fix bug
2021-03-15 11:27:27 -04:00
b13e5fa234
simplify using std::string and utils::strdup(); get rid of strtok()
2021-03-15 09:36:49 -04:00
11ff1fecf9
use ValueTokenizer to parse group range selector string with strict syntax check
2021-03-14 19:10:44 -04:00
4c17217ad2
add unit tests for the exceptions thrown by ValueTokenizer when data is missing
2021-03-14 17:28:03 -04:00
a6e6f43d55
write a comment to the custom data file section with the column assignment
2021-03-14 15:36:09 -04:00
3642dcfedb
use ValueTokenizer for parsing fix property/atom sections of data files
2021-03-14 15:35:12 -04:00
194a551590
complete refactor of file/atomfile variable parsing code
2021-03-14 10:45:07 -04:00
14abdade03
ValueTokenizer will throw a "Not enough tokens" exception, if trying to get the next value without one present
2021-03-14 10:44:27 -04:00
11386097c6
avoid strtok() when reading variables from file
2021-03-13 21:00:09 -05:00
3183c4bdb7
avoid calling strtok() when reading per-atom data in data files
2021-03-13 19:23:24 -05:00
9c13361a17
avoid calling strtok() in group command
2021-03-13 18:33:42 -05:00
e6def05178
refactor parse_coeffs() function to avoid calling strtok()
2021-03-13 18:09:36 -05:00
882b221a17
rename arg,narg,maxarg to avoid shadowing in command() function
2021-03-13 17:35:49 -05:00
8325740663
add test for partition command
2021-03-11 06:46:53 -05:00
423772b1fa
avoid strtok() when processing the "partition" command
2021-03-11 06:46:40 -05:00
af9321c4d8
correct output
2021-03-11 06:46:14 -05:00
56e3962d9c
Merge pull request #2648 from akohlmey/next_lammps_version
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Update version strings for the next patch release
2021-03-10 18:05:55 -05:00
27ac2bb485
Merge pull request #2652 from rbberger/small_fixes
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Collection of small changes
2021-03-10 15:15:23 -05:00
fcec6699ac
Merge pull request #2651 from athomps/snap-element-checking
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Tightened up the consistency checks on SNAP elements and LAMMPS types
2021-03-10 14:48:54 -05:00
96e92949d0
Merge pull request #2649 from ellio167/kim-citation-update
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Add support for unpublished KIM potential citations and citation from pair_kim
2021-03-10 12:21:51 -05:00
f092eb01e4
Correct array destruction in mliap_model_nn.cpp
2021-03-10 07:36:10 -05:00
ba7872ad5f
modernize, simplify, and errorcheck SNAP potential file parse
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Specifically this commit makes the following changes:
- use fmtlib to avoid temporary string buffers and snprintf()
- use fmtlib for more specific error messages
- use Tokenizer class instead of strtok() for thread safe and simpler parsing
- use std::string() and '==' for string comparisons
- use utils::*numeric() instead of atoi()/atof() for parsing values
2021-03-10 06:17:47 -05:00
c6bf9a893a
rearrange include file order
2021-03-10 06:13:04 -05:00
c9ea640320
whitespace fixes (no tabs, no trailing whitespace)
2021-03-10 04:58:57 -05:00
2162d2fb3f
Clarified rules about SNAP elements and LAMMPS types
2021-03-09 19:19:36 -07:00
9329ab6ab8
Added another check specially for chemsnap
2021-03-09 19:14:17 -07:00
115723a4d4
Tightened up the consistency checks on SNAP elements and LAMMPS types
2021-03-09 18:38:47 -07:00
c00887020e
Add support for unpublished KIM potential citations and citation from pair_kim
2021-03-09 10:56:50 -06:00
571a65a06d
step version strings for the next patch release
2021-03-09 07:26:59 -05:00
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
7ae2da0ace
Merge pull request #2641 from pedroantoniosantosf/mliap_nn
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Add support for neural network (nn) models to MLIAP package to compute energies and forces without going through Python
2021-03-08 20:27:01 -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
83fddb1123
Merge branch 'master' into fep
2021-03-08 23:21:11 +01:00
ee07c88184
Update fep examples
2021-03-08 23:19:51 +01:00
d1c79d54fa
Merge remote-tracking branch 'github/master' into mliap_nn
2021-03-08 16:33:38 -05:00
80b902c0c5
Merge pull request #2644 from akohlmey/collected-small-changes
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Small bug fix for fixes to fix deposit and fix pour
2021-03-08 16:26:39 -05:00
fc8b3bcfd6
Fixed bigint check
2021-03-08 14:00:34 -07:00
025b18999a
Cleaned up the MLIAPData variable names
2021-03-08 13:31:24 -07:00
