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33860 Commits

Author SHA1 Message Date
Axel Kohlmeyer cd7b3897a4
enable and apply clang-format 2022-12-01 11:02:04 -05:00
Axel Kohlmeyer 65488ca217
silence compiler warnings 2022-12-01 10:51:04 -05:00
Axel Kohlmeyer 6365af8704
Merge branch 'develop' into distributed-grids 2022-12-01 10:38:55 -05:00
Axel Kohlmeyer dbfc5c74ce
spelling 2022-12-01 10:36:12 -05:00
Axel Kohlmeyer 6d4cb38d1f
parse_gridid was renamed to parse_grid_id 2022-12-01 10:12:39 -05:00
Axel Kohlmeyer 87a0833edd
whitespace fixes 2022-12-01 10:12:14 -05:00
exapde 196f16325c Update fitpod 2022-12-01 09:27:16 -05:00
exapde db8b4af924 Merge branch 'pod' of https://github.com/cesmix-mit/lammps into pod 2022-12-01 09:18:18 -05:00
exapde 929f23095c Update fitpod to let proc 0 handle the linear system and broadcast the solution to other processors 2022-12-01 09:17:41 -05:00
Ngoc-Cuong Nguyen d900c5adf0
Merge pull request #10 from akohlmey/pod-updates 
More ML-POD updates
 2022-12-01 09:09:46 -05:00
Axel Kohlmeyer 1d957d2c71
convert keyword lists in fitpod docs to proper tables 2022-12-01 08:49:54 -05:00
Axel Kohlmeyer 3792140734
prettify and simplify output table formatting using fmt::format() 2022-12-01 06:38:20 -05:00
Axel Kohlmeyer 1b40ff2a81
simplify 2022-12-01 06:38:20 -05:00
Axel Kohlmeyer d7f16eb713
apply clang-format 2022-12-01 06:38:20 -05:00
Axel Kohlmeyer 587cfbeafe
simplify. atom type to element mapping is checked in map_element2type() 2022-12-01 06:38:13 -05:00
Axel Kohlmeyer 8300d0865c
correct name of pair style in error messages 2022-12-01 04:57:27 -05:00
Drew Rohskopf 52bd4ec9cf
Merge pull request #9 from akohlmey/pod-updates 2022-11-30 23:52:06 -07:00
Axel Kohlmeyer 7cdb8a971a
add false positive 2022-12-01 01:40:26 -05:00
srtee 8951aceecb add madelung logs 2022-12-01 16:35:57 +10:00
srtee ad68eb8a59 add piston logs 2022-12-01 16:35:00 +10:00
Axel Kohlmeyer a346d7c6ca
truncate coefficient output to 8 digits precision that are reproducible 2022-12-01 01:12:26 -05:00
Axel Kohlmeyer 61c4953119
update log files 2022-12-01 00:55:29 -05:00
Axel Kohlmeyer 9523163300
update unittest 2022-12-01 00:53:05 -05:00
Axel Kohlmeyer 05669fd7ed
whitespace 2022-12-01 00:32:13 -05:00
exapde deb4684d26 Update README 2022-12-01 00:14:11 -05:00
exapde bf07ccba77 Update documentation 2022-12-01 00:11:21 -05:00
Karl Hammond a87aff7b87
Fixed bug and wrote unit tests for fix_external_array functions 2022-11-30 22:48:29 -06:00
exapde fd13fe1e9a Add basename feature to output files and removed existing files 2022-11-30 22:34:42 -05:00
Ngoc-Cuong Nguyen 657054205d
Merge pull request #8 from akohlmey/pod-updates 
ML-POD updates
 2022-11-30 21:44:27 -05:00
Axel Kohlmeyer b7034e0380
update log files with updated coeff data 2022-11-30 21:27:01 -05:00
Axel Kohlmeyer 3333bdd5b9
update data without excess precision 2022-11-30 21:22:08 -05:00
Axel Kohlmeyer 264627daa6
programming style 2022-11-30 21:19:59 -05:00
Axel Kohlmeyer d924d6bd17
plug one more memory leak 2022-11-30 21:19:46 -05:00
Axel Kohlmeyer 2a093e45ad
Merge branch 'pod' into pod-updates 2022-11-30 21:07:58 -05:00
Axel Kohlmeyer 169d08fdf9
use new/delete for memory management in podstruct. add a destructor 2022-11-30 21:07:01 -05:00
Ngoc-Cuong Nguyen 8ba297fa64
Merge pull request #6 from akohlmey/pod-updates 
ML-POD updates
 2022-11-30 21:04:12 -05:00
srtee 793987e0c3 replace planar logs 2022-12-01 11:48:26 +10:00
srtee a733e4ddf9 replace au-aq logs 2022-12-01 11:46:51 +10:00
Axel Kohlmeyer d377a79f83
small style updates 2022-11-30 20:33:17 -05:00
Axel Kohlmeyer cadffe7e8b
rename fitpod command class to be consistent with rest of LAMMPS 2022-11-30 20:33:05 -05:00
Axel Kohlmeyer 2da2bf54b9
reduce memory leakage 2022-11-30 20:32:42 -05:00
Axel Kohlmeyer d53701117b
write to files only on MPI rank 0 2022-11-30 20:31:23 -05:00
srtee c7300f47b1 replace logs for graph-il 2022-12-01 11:17:49 +10:00
Axel Kohlmeyer 736f545bad
move install instructions for ML-POD into the correct place 2022-11-30 19:56:29 -05:00
Axel Kohlmeyer 4badeabd55
add versionadded tag 2022-11-30 19:56:02 -05:00
Axel Kohlmeyer a52769f783
update README for potentials 2022-11-30 19:35:01 -05:00
Axel Kohlmeyer 6fe8b84c23
correct updating Makefile.package.setting edits, fix a few broken ones. 2022-11-30 19:31:00 -05:00
Axel Kohlmeyer 1b29f1d351
remove dead code and fix typo 2022-11-30 19:26:59 -05:00
Axel Kohlmeyer 26ecd2a9b0
update ML-POD example and include log files 2022-11-30 19:26:31 -05:00
Axel Kohlmeyer 0997842bf7
add back symlinks 2022-11-30 19:23:09 -05:00