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25490 Commits

Author SHA1 Message Date
Axel Kohlmeyer 0cdd433eca
better error checking 2021-03-13 22:52:37 -05:00
Axel Kohlmeyer 7936a6296f
simplify 2021-03-13 22:52:25 -05:00
Axel Kohlmeyer 11386097c6
avoid strtok() when reading variables from file 2021-03-13 21:00:09 -05:00
Axel Kohlmeyer a1b26fdfc4
small unit test epsion tweaks for impropers 2021-03-13 20:48:34 -05:00
Axel Kohlmeyer 3183c4bdb7
avoid calling strtok() when reading per-atom data in data files 2021-03-13 19:23:24 -05:00
Axel Kohlmeyer 9c13361a17
avoid calling strtok() in group command 2021-03-13 18:33:42 -05:00
Axel Kohlmeyer e6def05178
refactor parse_coeffs() function to avoid calling strtok() 2021-03-13 18:09:36 -05:00
Axel Kohlmeyer 882b221a17
rename arg,narg,maxarg to avoid shadowing in command() function 2021-03-13 17:35:49 -05:00
Axel Kohlmeyer 5f3649ed95
correctly process strings with DOS-style CR-LF in lammps_commands_string() 2021-03-13 15:48:22 -05:00
Axel Kohlmeyer ec2be3f8bc
add preset for Intel's new oneAPI LLVM based compiler 2021-03-13 13:07:25 -05:00
Richard Berger a689c19047
Refactor MEAMC potential file reader 2021-03-12 15:54:20 -05:00
Axel Kohlmeyer 1dd69a3c00
avoid warnings when processing embedded docs with doxygen 2021-03-12 11:44:34 -05:00
Axel Kohlmeyer b9028a07bf
bugfix 2021-03-11 22:09:50 -05:00
Axel Kohlmeyer a28d9a6e69
activate workaround for problems with new GPU code neighbor lists 2021-03-11 22:06:10 -05:00
Axel Kohlmeyer 6a14403a27
silence compiler warnings 2021-03-11 22:05:24 -05:00
Axel Kohlmeyer 19c042c8d2
add false positives 2021-03-11 21:19:49 -05:00
Richard Berger 76d857e428
Add more tests for COMPRESS package 2021-03-11 14:21:16 -05:00
Axel Kohlmeyer 88962784aa
silence warnings when compiling/linking the LAMMPS main object with nvcc_wrapper 2021-03-11 14:03:57 -05:00
Axel Kohlmeyer 0590dddae4
don't use "constexpr" here because multiple compilers are complaining about the missing initializer 2021-03-11 14:03:24 -05:00
Richard Berger 14da94d189
Add more compression tests for dump local 2021-03-11 13:27:54 -05:00
Richard Berger f53fcf0545
Add more compression tests for dump custom 2021-03-11 13:12:43 -05:00
Richard Berger 7e3d1923ab
Add more compression tests for dump cfg 2021-03-11 13:02:18 -05:00
Richard Berger c5cb294506
Add other compression tests to xyz tests 2021-03-11 12:42:19 -05:00
Richard Berger 3ebc7823b0
Unify dump xyz/gz and xyz/zstd tests 2021-03-11 12:28:56 -05:00
Richard Berger fca6d6bf8f
Unify dump local/gz and local/zstd tests 2021-03-11 12:20:25 -05:00
Richard Berger 116ffd62de
Unify dump custom/gz and custom/zstd tests 2021-03-11 12:11:23 -05:00
Richard Berger aed8608c7c
Unify dump cfg/gz and cfg/zstd tests 2021-03-11 11:59:49 -05:00
Axel Kohlmeyer 8325740663
add test for partition command 2021-03-11 06:46:53 -05:00
Axel Kohlmeyer 423772b1fa
avoid strtok() when processing the "partition" command 2021-03-11 06:46:40 -05:00
Axel Kohlmeyer af9321c4d8
correct output 2021-03-11 06:46:14 -05:00
Axel Kohlmeyer 56e3962d9c
Merge pull request #2648 from akohlmey/next_lammps_version 
Update version strings for the next patch release
 2021-03-10 18:05:55 -05:00
Richard Berger 20a546c824
Move testcase in its own file 2021-03-10 16:08:51 -05:00
Richard Berger aa625eaf65
Unify dump atom/gz and atom/zstd tests 2021-03-10 15:48:20 -05:00
Axel Kohlmeyer 27ac2bb485
Merge pull request #2652 from rbberger/small_fixes 
Collection of small changes
 2021-03-10 15:15:23 -05:00
Axel Kohlmeyer fcec6699ac
Merge pull request #2651 from athomps/snap-element-checking 
Tightened up the consistency checks on SNAP elements and LAMMPS types
 2021-03-10 14:48:54 -05:00
Richard Berger a548ea3bca
Add more tests for dump atom/gz 2021-03-10 13:40:10 -05:00
Axel Kohlmeyer 96e92949d0
Merge pull request #2649 from ellio167/kim-citation-update 
Add support for unpublished KIM potential citations and citation from pair_kim
 2021-03-10 12:21:51 -05:00
Richard Berger c3249625ab
Add addtional constructor to PotentialFileReader 2021-03-10 09:16:46 -05:00
Richard Berger f092eb01e4
Correct array destruction in mliap_model_nn.cpp 2021-03-10 07:36:10 -05:00
Axel Kohlmeyer ba7872ad5f
modernize, simplify, and errorcheck SNAP potential file parse 
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
Axel Kohlmeyer c6bf9a893a
rearrange include file order 2021-03-10 06:13:04 -05:00
Axel Kohlmeyer c9ea640320
whitespace fixes (no tabs, no trailing whitespace) 2021-03-10 04:58:57 -05:00
Aidan Thompson 2162d2fb3f Clarified rules about SNAP elements and LAMMPS types 2021-03-09 19:19:36 -07:00
Aidan Thompson 9329ab6ab8 Added another check specially for chemsnap 2021-03-09 19:14:17 -07:00
Aidan Thompson 115723a4d4 Tightened up the consistency checks on SNAP elements and LAMMPS types 2021-03-09 18:38:47 -07:00
Ryan S. Elliott c00887020e
Add support for unpublished KIM potential citations and citation from pair_kim 2021-03-09 10:56:50 -06:00
Axel Kohlmeyer 571a65a06d
step version strings for the next patch release 2021-03-09 07:26:59 -05:00
Axel Kohlmeyer 6b3f0ddd3b
Merge pull request #2647 from agiliopadua/fep 
Updated examples in USER-FEP
 2021-03-08 23:00:33 -05:00
Axel Kohlmeyer 7ae2da0ace
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
 2021-03-08 20:27:01 -05:00
Axel Kohlmeyer 37afa0e6d5
Merge pull request #2638 from akohlmey/parse-molecule-refactor 
Further refactor parsing of molecule files
 2021-03-08 20:04:07 -05:00