33f9a29639
Split core.py into more files
2020-12-15 16:33:21 -05:00
9e188a3818
Clean up imports
2020-12-15 16:19:23 -05:00
b390c1e3d3
Split lammps.py into core.py and pylammps.py
2020-12-15 16:15:16 -05:00
588198c5dd
Add --embed to python-config for legacy build
...
Newer versions of Python (v3.9) do not include the python library
in their python-config --ldflags unless you also pass --embed.
2020-12-15 16:10:52 -05:00
aca2eefce5
Transform LAMMPS Python module into package
...
- 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
1fee2add51
Merge pull request #2518 from ellio167/bump-kim-api-2.2.1
...
update for kim-api-2.2.1
2020-12-14 17:17:52 -05:00
7f29c56c8f
update for kim-api-2.2.1
2020-12-14 00:03:59 -06:00
33888ec345
Merge pull request #2507 from ohenrich/user-cgdna
...
USER-CGDNA: Introduced ellipsoid pointer in quaternion data access
2020-12-07 18:35:05 -05:00
9feb7414f1
Merge pull request #2510 from athomps/wurtzite-error
...
Fixed error in Wurtzite script and added more explanation
2020-12-07 18:20:15 -05:00
d350f46a2c
Fixed error in Wurtzite script and added more explanation
2020-12-07 09:22:34 -07:00
90f00c01a4
Introduced ellipsoid pointer in quaternion data access
2020-12-03 12:57:55 +00:00
5ea9d97024
Merge pull request #2498 from rbberger/next_lammps_version
...
Step version string for next LAMMPS release
2020-11-30 17:58:01 -05:00
cec3e08569
Merge pull request #2499 from rbberger/small_changes
...
Small changes before next release
2020-11-30 17:57:35 -05:00
302d024909
Make reaxc test case less sensitive
2020-11-30 17:03:10 -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
...
Kokkos EAM tweaks for V100
2020-11-30 15:38:16 -05:00
c6eed8c3e1
Merge pull request #2497 from stanmoore1/kk_update_3.2.1
...
Update Kokkos library in LAMMPS to v3.2.1
2020-11-30 15:37:55 -05:00
40dd4e57fb
Merge pull request #2467 from jrgissing/bond/react-delete_atoms_bugfix
...
Bond/react: molecule keyword + bugfixes
2020-11-30 15:35:14 -05:00
ce3c92d52e
Avoid duplicate doc target
2020-11-30 14:55:35 -05:00
14f691f0af
Add support for NVIDIA OpenCL in Ubuntu gpu containers
2020-11-30 14:46:24 -05:00
a67c4d8d05
Fix Kokkos verison
2020-11-30 12:23:33 -07:00
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
369197fd5e
Update KOKKOS.cmake
2020-11-30 10:55:40 -07:00
e2e86bbffa
Merge pull request #2486 from tomswinburne/master
...
Very minor bug fix for NEB
2020-11-30 12:55:21 -05:00
e0c87fc0b6
Merge pull request #2419 from akohlmey/reset-invalid-image-flags
...
Reset invalid image flags on read_data
2020-11-30 12:53:50 -05:00
a6037a957f
Update Kokkos library in LAMMPS to v3.2.1
2020-11-30 10:36:13 -07:00
91f21fcd9e
Merge pull request #2487 from akohlmey/collected-small-changes
...
Collected small changes and fixes
2020-11-30 11:36:23 -05:00
7edc34f81c
Merge pull request #2495 from auroraustc/fix-fortran2-build
...
add LAMMPS_LIB_MPI flag to COUPLE-fortran2
2020-11-29 21:25:33 -05:00
7555c82c09
Merge pull request #2492 from lammps/balance-neigh-skin
...
separate cut planes by neigh skin for balance shift
2020-11-29 17:05:27 -05:00
f58d87b3ec
Merge pull request #2478 from rbberger/python_interface_coverage
...
Add Python unit tests to increase test coverage
2020-11-29 15:19:42 -05:00
bddbc516b5
Merge branch 'master' into collected-small-changes
2020-11-29 12:26:30 -05:00
a5858e350c
Merge pull request #2488 from ellio167/kim-api-2.2
...
Update KIM.cmake for kim-api-2.2.0
2020-11-29 12:17:29 -05:00
357e1de919
Merge pull request #2477 from yafshar/kim_improvement
...
Misc. KIM updates
2020-11-29 12:17:17 -05:00
76f43f4c57
Merge pull request #2440 from evoyiatzis/bond_gaussian
...
Bond & angle styles gaussian
2020-11-29 10:13:51 -05:00
db3991a09d
Merge pull request #2391 from jstewa-snl/master
...
Added an electronic stopping fix to USER-MISC
2020-11-29 01:01:55 -05:00
5fb90694eb
add LAMMPS_LIB_MPI flag to COUPLE-fortran2
2020-11-28 17:38:29 +08:00
62f5f3a3b8
fix whitespace
2020-11-27 15:17:39 -05:00
5af15984e5
fix typos and remove false false positive
2020-11-27 15:16:32 -05:00
b162961b84
remove unbundled potential file (again)
2020-11-27 15:16:04 -05:00
1dee2debfd
Comment the model due to an
2020-11-27 11:59:24 -06:00
8df0ee0dfa
make new warning more gentle
2020-11-27 12:15:31 -05:00
fcf5f34a49
memory fix
2020-11-27 12:08:09 -05:00
5c5e55b11d
Update the kim model name
2020-11-27 09:10:42 -06:00
3601be6ceb
Update the list of include statements, for classes derived from Pointers
2020-11-26 10:40:17 -06:00
dde42a5bd0
updated pbc correction
2020-11-26 16:10:58 +01:00
2bb05d6f89
Minor edits in Developer_unittest.rst
2020-11-25 17:08:39 -05:00
d5d151f34d
complete first draft of unit test documentation
2020-11-25 16:51:44 -05:00
