6fd7d584c2
move release date
2020-12-23 01:05:52 -05:00
7c7f13faf5
step version strings for the next LAMMPS release
2020-12-21 10:21:53 -05:00
151110f07f
refactor constant vs define in edip pair styles
2020-12-18 22:55:15 -05:00
2022dc0aa9
whitespace fixes
2020-12-18 22:45:26 -05:00
9f206b471e
Merge branch 'master' into collected-small-changes
2020-12-18 22:41:27 -05:00
09028b27d4
Merge pull request #2423 from jtclemm/multi_ishan
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Extend multi style neighbor lists to finite-sized particles
2020-12-18 22:39:01 -05:00
384376bc51
increase precision of lj/cubic constants and document how to compute them
2020-12-18 22:33:56 -05:00
3641428d27
Merge pull request #2502 from jdevemy/master
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Fix invalid result when dihedral quadratic angle is > pi or < -pi
2020-12-18 14:38:04 -05:00
f6fa564ef2
whitespace
2020-12-17 17:43:04 -05:00
6035c53bb7
Merge branch 'master' into collected-small-changes
2020-12-17 17:41:46 -05:00
79833f9b83
Merge pull request #2521 from rbberger/python_package
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Turn LAMMPS Python module into Python package
2020-12-17 17:06:03 -05:00
3e2b004d21
more use of constexpr
2020-12-17 16:01:26 -05:00
2426e6245d
move static constants in pair style out of the globally included header
2020-12-17 14:03:15 -05:00
a403e209d3
use C++11 constexpr instead of C++98 const.
2020-12-17 13:00:51 -05:00
72f68f3d56
consolidate multiple factorial() function definitions into MathSpecial::factorial()
2020-12-17 12:47:04 -05:00
511a1a5395
Update comments mentioning lammps.py
2020-12-17 12:13:06 -05:00
47cdafe651
reduce size of executable/library by replacing static const int with enum
2020-12-17 12:06:44 -05:00
527ffa79dc
refactor for clarity
2020-12-17 09:34:56 -05:00
5ddeb45c0a
whitespace
2020-12-17 09:25:54 -05:00
e3c3106795
fix incorrect use of MPI_Gather()
2020-12-17 09:20:38 -05:00
b36363e0fb
Merge pull request #2505 from akohlmey/collected-small-changes
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Collected small changes
2020-12-16 23:24:07 -05:00
f7e0bd45f3
Merge pull request #2520 from akohlmey/add-pgi-preset
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Add a CMake preset and some workarounds for using PGI (Nvidia) compilers with LAMMPS
2020-12-16 21:30:04 -05:00
dd8d0f17ed
Merge pull request #2522 from yafshar/kim_improvement
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Kim improvement
2020-12-16 12:45:30 -05:00
f614aa401e
build_one() update parent skiplist
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if an occasional skip list has an occasional parent list, the parent list must be built when the skip list is built. This patch ensures that behavior. (Otherwise, build_one(foo) returns an empty skip list with no warnings or errors.)
2020-12-16 15:42:10 +10:00
8fc2c13f8d
add PGI compiler version detection
2020-12-15 20:47:20 -05:00
ccb304fa13
Remove deprecated PyEval_InitThreads() not needed by Python > 3.6
2020-12-15 18:23:40 -05:00
df58a1fc5f
Update the eflag_global & eflag_atom
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Update the eflag_global & eflag_atom use based on
the flag use in LAMMPS.
2020-12-15 15:22:24 -06:00
aca2eefce5
Transform LAMMPS Python module into package
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- Moves lammps.py into its own package
- Imports entire module in __init__.py
- Changes both how legacy and CMake build systems install
- Added traditional setup.py for Python-only installation
Note: the CMake install target runs setup.py build and install
in a way that produces files in CMAKE_BINARY_DIR/python instead
of python/build. This is to maintain out-of-source compilation
support.
2020-12-15 15:11:21 -05:00
65dc5c0351
work around PGI compiler issues
2020-12-15 14:32:18 -05:00
4b69693b89
correct/improve warning messages related to per-atom properties
2020-12-14 18:24:50 -05:00
231b40995f
work around dump output issues with TAD
2020-12-14 17:49:12 -05:00
ac36fb8290
must not use MPI_COMM_WORLD to be compatible with multi-partition runs
2020-12-14 15:53:21 -05:00
17f8aed268
must not use MPI_COMM_WORLD inside of LAMMPS. value of "me" is already computed.
2020-12-14 13:03:16 -05:00
623f674ee5
Merge branch 'master' into collected-small-changes
2020-12-13 00:07:24 -05:00
acce3c265a
use C++ string operations
2020-12-13 00:00:15 -05:00
b53f37a9ac
fix typo
2020-12-12 23:43:11 -05:00
fd37abd649
fix typo flagged by compiler warning
2020-12-07 01:45:27 -05:00
1695bf3d67
silence compiler warnings and correct issues with energy/virial accumulators
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- must not zero global accumulators from Pair class (already done by parent)
- must add not set accumulated values
2020-12-07 01:09:24 -05:00
36c2947de7
silence compiler warnings
2020-12-07 01:06:47 -05:00
90f00c01a4
Introduced ellipsoid pointer in quaternion data access
2020-12-03 12:57:55 +00:00
5a00d3c157
Fix invalid result when dihedral quadratic angle is > pi or < -pi
2020-12-01 09:21:12 +01:00
5ea9d97024
Merge pull request #2498 from rbberger/next_lammps_version
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Step version string for next LAMMPS release
2020-11-30 17:58:01 -05:00
85a69cedcf
whitespace
2020-11-30 15:40:32 -05:00
b5d43f1570
Merge branch 'master' into small_changes
2020-11-30 15:39:25 -05:00
cf608d221c
Merge pull request #2436 from stanmoore1/eam_tweaks
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Kokkos EAM tweaks for V100
2020-11-30 15:38:16 -05:00
40dd4e57fb
Merge pull request #2467 from jrgissing/bond/react-delete_atoms_bugfix
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Bond/react: molecule keyword + bugfixes
2020-11-30 15:35:14 -05:00
0f27ba34b0
whitespace
2020-11-30 13:33:09 -05:00
5ffba2d2fa
step version string for next LAMMPS release
2020-11-30 13:27:35 -05:00
ec7d3dd84c
Add tweak suggested by @weinbe2 to reduce memory reads
2020-11-30 11:21:16 -07:00
e2e86bbffa
Merge pull request #2486 from tomswinburne/master
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Very minor bug fix for NEB
2020-11-30 12:55:21 -05:00
