f29c45f09a
Merge branch 'amoeba' of github.com:lammps/lammps into amoeba
2022-06-01 13:19:59 -06:00
ea3467ab32
benchmarking of replicated systems
2022-06-01 13:19:47 -06:00
e8dfb2fc38
fix off-by-one bug
2022-05-28 09:23:08 -04:00
a8eb248b1e
reduce compiler warnings. avoid uninitialized data access. consolidate labeling
2022-05-28 09:19:35 -04:00
14a9d34838
fix compilation issues
2022-05-28 05:57:06 -04:00
97fab45f7e
Merge branch 'develop' into amoeba-ak
2022-05-28 05:24:02 -04:00
d4904dd5fc
Merge branch 'amoeba' into amoeba-ak
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# Conflicts:
# src/AMOEBA/amoeba_dispersion.cpp
# src/AMOEBA/angle_amoeba.cpp
# src/AMOEBA/pair_amoeba.cpp
# src/pair.h
2022-05-28 05:23:19 -04:00
d7c1e54538
address some more NOTE comments
2022-05-27 17:30:20 -06:00
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
75c0287024
modify example input and output files
2022-05-24 16:59:27 -06:00
97eb6c195f
updated examples
2022-05-24 16:49:30 -06:00
ed0f53cfde
add citations to doc page, address more NOTE comments
2022-05-24 16:44:06 -06:00
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
18df50356e
Merge pull request #3273 from stanmoore1/kk_mem
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Initial refactor of view allocation in Kokkos package
2022-05-20 16:34:28 -04:00
c3ce77bc8c
improve energy scaling sanity checks
2022-05-20 16:33:46 -04:00
2c5ce83d59
must set Output::next_dump_any to current step with rerun
2022-05-20 09:27:16 -04:00
7eb926c853
clarify the description of pair style none
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explain that pair style none is effectively deleting any existing
pair style and that communication and neighbor list cutoff are affected.
update those explanations for changes to LAMMPS that allow adjusting
those not just with the neighbor list skin.
Also add that pair_coeff must not be used.
2022-05-20 07:14:05 -04:00
08b1034d54
enable and apply clang-format
2022-05-20 07:12:25 -04:00
a16974ca48
enable and apply clang-format
2022-05-20 06:51:36 -04:00
21c2f8a74b
fix miscalculated example
2022-05-20 01:06:21 -04:00
814daf7f4f
fix cut-n-paste error
2022-05-20 01:06:09 -04:00
bfb126ec7c
make neighbor list searches optionally check for the request ID
2022-05-19 23:37:55 -04:00
