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27506 Commits

Author SHA1 Message Date
Axel Kohlmeyer bb3c4797b3
update some more interlayer potential files 2021-08-17 21:55:12 -04:00
Axel Kohlmeyer 58a86412ec
recover compilation 2021-08-17 16:26:59 -04:00
Axel Kohlmeyer 6dafbd2fbe
support metal2real unit conversion 2021-08-17 16:20:00 -04:00
Axel Kohlmeyer 0906e94207
small fixes 2021-08-17 16:13:01 -04:00
Axel Kohlmeyer 05bd545cd3
flush tiny stresses to zero to avoid false positives when testing 2021-08-17 15:10:46 -04:00
Axel Kohlmeyer 4f9941e18d
support metal2real unit conversion in pair style drip 2021-08-17 15:05:23 -04:00
Axel Kohlmeyer 6d53cd1986
refactor potential file reader in pair style drip 2021-08-17 14:50:34 -04:00
Axel Kohlmeyer 8b8cce4399
add unit test YAML file for DRIP pair style 2021-08-17 14:12:50 -04:00
Axel Kohlmeyer 82871ca515
Merge branch 'master' into interlayer-refactor 2021-08-17 13:25:13 -04:00
Axel Kohlmeyer 527240e941
Merge pull request #2880 from akohlmey/arginfo_update 
Collected bugfixes and small update for ArgInfo class
 2021-08-17 13:24:02 -04:00
Axel Kohlmeyer 18cc43a560
extend ArgInfo class to also accept "i2_name" and "d2_name" 2021-08-17 12:04:58 -04:00
Axel Kohlmeyer 95a2041df3
reformat potential file headers to comply with LAMMPS' conventions 2021-08-17 10:48:51 -04:00
Axel Kohlmeyer 01503535f4
remove unused symlinks 2021-08-17 10:48:09 -04:00
Axel Kohlmeyer 6ccdeafa78
reformat with clang-format 2021-08-17 10:22:42 -04:00
Axel Kohlmeyer 42fadf55cf
fix typos 2021-08-17 10:05:58 -04:00
Axel Kohlmeyer 0dbcb5dd66
replace #define with constrexpr for better compiler error reports on integer constants 2021-08-17 09:42:08 -04:00
Axel Kohlmeyer f24054f7b3
test utils::fgets_trunc() with buffer size of exactly the length of string 2021-08-17 09:41:19 -04:00
Axel Kohlmeyer e91185869d
fix bug in utils::fgets_trunc(). closes #2878 2021-08-17 09:38:12 -04:00
Axel Kohlmeyer a901427ee0
Merge pull request #2876 from akohlmey/address-lgtm-issues 
Address code quality issues flagged by lgtm.com
 2021-08-17 08:53:09 -04:00
Axel Kohlmeyer dad9942bb8
Merge pull request #2869 from akohlmey/modify-add-returns-index 
Have add_fix(), replace_fix() and add_compute() in Modify return class instance and refactor/simplify code
 2021-08-16 15:44:16 -04:00
Axel Kohlmeyer 436d200a9a
refactor file reader code 2021-08-16 15:29:43 -04:00
Axel Kohlmeyer 9e559de601
pretty 2021-08-16 15:21:51 -04:00
Axel Kohlmeyer 56a74bbe3d
refactor file reader code 2021-08-16 15:21:38 -04:00
Axel Kohlmeyer 6f46ac57b9
plug small memory leak in pppm/gpu 2021-08-16 13:50:43 -04:00
Axel Kohlmeyer 7b873ffc0b
add unit tests for ilp/graphene/hbn and kolmogorov/crespi/full 2021-08-15 19:07:57 -04:00
Axel Kohlmeyer 832f6499ed
add suppression for OpenMP in newer GCC compilers 2021-08-15 18:39:42 -04:00
Axel Kohlmeyer 7efbdb24cc
fix memory leak 2021-08-15 18:39:21 -04:00
Axel Kohlmeyer e15c51c7e1
correctly use global cutoff instead of per-type-pair cutoffs 2021-08-15 17:44:22 -04:00
Axel Kohlmeyer cba8e8237a
avoid memory leak with MPI-IO 2021-08-13 06:25:21 -04:00
Axel Kohlmeyer eaedd9ad48
fix output issues 2021-08-13 06:24:57 -04:00
Axel Kohlmeyer 9cb8a6205e
apply "no" argument correctly 2021-08-13 06:24:39 -04:00
Axel Kohlmeyer a765cf373a
update formatting 2021-08-13 06:24:22 -04:00
Axel Kohlmeyer f08c249d40
don't hide parameter with local variable 2021-08-13 06:23:46 -04:00
Axel Kohlmeyer 1abce8e821
remove dead code 2021-08-13 05:51:05 -04:00
Axel Kohlmeyer 3bfb235070
fix memory leak 2021-08-13 05:50:53 -04:00
Axel Kohlmeyer 3e99e24f41
make calls to virtual functions from constructors explicit 2021-08-13 05:50:44 -04:00
Axel Kohlmeyer 0928c912c0
fix memory leaks and reformat 2021-08-13 05:50:03 -04:00
Axel Kohlmeyer 26c681cf73
update for changes in base class 2021-08-09 16:28:19 -04:00
Axel Kohlmeyer c8b7b8271d
add missing dependency 2021-08-09 16:28:03 -04:00
Axel Kohlmeyer 1d98388129
Merge branch 'modify-add-returns-index' of github.com:akohlmey/lammps into modify-add-returns-index 
# Conflicts:
#	src/GRANULAR/pair_gran_hooke_history.cpp
 2021-08-09 16:00:48 -04:00
Axel Kohlmeyer fe008b93d7
remove obsolete line 2021-08-07 10:33:26 -04:00
Axel Kohlmeyer 42625a82d1
simplify more code for creating fix instances using the improved APIs 2021-08-07 10:09:06 -04:00
Axel Kohlmeyer 68c15ebf04
refactor/simplify code due to changes in Modify 2021-08-07 10:09:06 -04:00
Axel Kohlmeyer f23b04f9b6
update Eigen3 to support the latest stable release 3.3.9 2021-08-07 10:09:06 -04:00
Axel Kohlmeyer 88604328f5
workaround for PGI compilers 2021-08-07 10:09:06 -04:00
Axel Kohlmeyer 156790df2c
apply changes to modify class 2021-08-07 10:08:58 -04:00
Axel Kohlmeyer 0b30f57812
streamline code by using changes in Modify class 2021-08-07 10:04:49 -04:00
Axel Kohlmeyer 0d9344c9e2
simplify 2021-08-07 10:04:49 -04:00
Axel Kohlmeyer 01f5b7e095
when creating or replacing a fix or compute, return pointer to new instance 2021-08-07 10:04:49 -04:00
Axel Kohlmeyer e789bf8925
use temporary vector container to avoid explicit delete[] 2021-08-07 10:04:49 -04:00