68e00a60bd
Fixing rare bug in writing restart files with history
2022-06-15 12:37:02 -06:00
c0078fda05
Begin refactoring of pair granular
2022-06-14 09:27:14 -06:00
66188d9d57
unified naming scheme
2022-06-13 09:00:15 -06:00
c6d59fc526
adding documentation and integration fix
2022-06-12 10:09:26 -06:00
e01ef14025
Adding documentation and integration fix
2022-06-12 10:06:16 -06:00
7c0c7ce93c
Merge pull request #3281 from akohlmey/collected-small-changes
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Collected small changes for the next patch release
2022-05-31 13:10:35 -04:00
b8599ccb42
fix small local vs. ghost atom access inconsistency in pair style bop
2022-05-31 11:52:16 -04:00
de5c2629ac
small tweak
2022-05-31 06:53:19 -04:00
cc86e9e8a8
remove windows+gcc test (for now)
2022-05-29 19:56:39 -04:00
fa79a66734
feof() returns non-zero not necessarily 1
2022-05-29 19:53:11 -04:00
562cd12d82
revert github action build to LAMMPS repo and develop branch
2022-05-29 15:04:41 -04:00
90730f0d3c
update windows version history
2022-05-29 02:01:21 -04:00
4c36c79652
remove feature for automatic jpeg/png/zlib library download and build
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this is a post-stable feature and would require a general rewrite of offline processing
2022-05-28 15:20:22 -04:00
81c327edd8
add missing override. remove redundant functionality and disable warnings differently
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this removes an inconsistent overload due to mismatch of arguments
2022-05-28 11:56:26 -04:00
d0edd7129c
update workflows
2022-05-28 04:55:27 -04:00
3615639bdd
Check for a working internet connection.
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With this check we only do automatic downloads if the check passes
2022-05-28 04:55:10 -04:00
e2dd08a93e
Better handle file- or path-names with spaces
2022-05-28 04:55:10 -04:00
5f811f852f
stop with detailed parser error message with incorrect potential tables
2022-05-28 04:45:52 -04:00
886ad8359e
use venv instead of virtualenv
2022-05-28 04:45:52 -04:00
0b3efa4dd6
set masses from BOP potential files, update unit tests accordingly
2022-05-28 04:45:52 -04:00
e91d1dba98
Merge pull request #3280 from athomps/reaxff-torsion-zero-sine
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Eliminated bad torsion forces for sin(theta) = 0
2022-05-27 12:11:46 -04:00
49a75d576e
Eliminated bad torsion forces when when sin(theta) is zero
2022-05-26 17:28:05 -06:00
ab2b7a2c01
Merge pull request #3275 from akohlmey/collected-small-changes
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Collected small changes and fixes
2022-05-26 18:07:43 -04:00
f09e4c7583
remove check on box size from pair style bop
2022-05-26 16:56:43 -04:00
587999fabb
mention that MSM does not support shrink-wrap
2022-05-26 15:33:23 -04:00
f0f6660050
join lines
2022-05-26 12:15:27 -04:00
dba9fdb1ef
Merge branch 'develop' into collected-small-changes
2022-05-26 06:37:24 -04:00
7c2a548015
Merge pull request #3277 from erozic/feature-pylammps-verbose
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Verbose object-level option for PyLammps
2022-05-25 10:57:58 -04:00
3ee209d031
update singularity definition for ubuntu22.04LTS
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This now has the changes required to include the openkim-api package
2022-05-25 06:35:08 -04:00
c6c0b269ec
Merge pull request #3276 from shankar1729/develop
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Fixed TIP4P handling in PPPM slab correction.
2022-05-24 17:20:42 -04:00
1aaa9ca4ae
Added documentation for verbose option
2022-05-24 12:02:34 +02:00
b66702c285
Added verbose class option + removed empty output lines
2022-05-24 11:37:44 +02:00
43b57b8aa5
update unit test reference data
2022-05-23 20:14:10 -04:00
ef80bb194a
Fixed TIP4P handling in PPPM slab correction.
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Overridded the slabcorr() function to handle the charge being on the TIP4P "M" site in the dipole calculation (and corresponding force correction). This is important for any long-range electrostatics in aqueous interfaces with the TIP4P model.
2022-05-23 17:28:32 -04:00
3662d998ee
fix typo + cut-n-paste error
2022-05-23 11:53:58 -04:00
bead819070
changes missing from the previous commit
2022-05-23 11:37:00 -04:00
b461a49eee
use _EXECUTABLE consistently instead of _BINARY
2022-05-23 11:14:17 -04:00
9f7833668a
whitespace
2022-05-22 18:15:10 -04:00
0069c4b562
update docs for automatic jpeg/png/zlib library download and build with CMake
2022-05-22 18:10:26 -04:00
46df8abe75
rename jpeg cmake file for consistency
2022-05-22 17:49:54 -04:00
3c3c1377c8
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
2022-05-22 17:47:58 -04:00
d905d3fbf5
reorganize build settings and presets
2022-05-22 17:46:12 -04:00
1959cd7037
download, build, and link missing png and zlib libraries with CMake
2022-05-22 17:45:42 -04:00
7d3d986d18
download, build, and link a missing jpeg library with CMake
2022-05-22 14:03:20 -04:00
cd8bef3b0b
enable and apply clang-format
2022-05-22 07:04:35 -04:00
9a973e67fa
enable and apply clang-format
2022-05-22 06:46:24 -04:00
b407b2f239
apply clang-format
2022-05-21 23:35:47 -04:00
93692ce308
Improved Windows and Visual Studio version detection
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This now uses the CurrentBuild key to detect the Windows version and only falls back to product name, if that fails.
This is needed because Windows 11 reports itself as Windows 10 in the product name key.
2022-05-21 23:33:13 -04:00
007588f9cb
use GZIP executable variable name consistently
2022-05-21 18:56:58 -04:00
e3e849b266
skip compressed file format tests if gzip executable is not found
2022-05-21 07:37:25 -04:00
