5dc868ec30
whitespace
2020-12-28 09:37:13 -05:00
780c31c5f7
Updated PyTorch ReLU example to latest
2020-12-23 12:22:44 -07:00
9122b18c6f
Updated README files
2020-12-23 10:17:55 -07:00
6dc18d4ff2
Merge pull request #2 from lubbersnick/mliappy3
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switch setuptools back to distutils
2020-12-22 10:56:50 -07:00
cf3ae8cdd2
switch setuptools back to distutils
2020-12-22 09:59:50 -07:00
d46fb3cc96
Merge pull request #1 from lubbersnick/mliappy3
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Changes to MLIAP python
2020-12-21 15:50:06 -07:00
e7fa0a6bac
Changes to MLIAP python
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- update lammps python package to use setuptools
- refactor MLIAP classes into lammps python package
lammps.mliap package
- change TorchWrapper to use dtype and device as arguments
- turn activation of mliappy into functions (was a class)
- add a check to see if python interpreter is compatible
with python lib calls internal to lammps
mliap_model_python_couple.pyx:
- load models ending in '.pt' or '.pth' with pytorch rather than pickle
2020-12-21 11:51:10 -07:00
4c7f71bef3
Merge branch 'master' into mliappy3
2020-12-18 09:16:44 -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
09023edc98
small python installation docs update
2020-12-17 16:41:18 -05:00
511a1a5395
Update comments mentioning lammps.py
2020-12-17 12:13:06 -05:00
bcb89a1d90
Honor DESTDIR for packaging
2020-12-17 12:13:06 -05:00
f9f9c37bd2
Update docs
2020-12-17 11:57:40 -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
ed0f045465
Merge pull request #2515 from PabloPiaggi/patch-1
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Update temp/csvr manual
2020-12-16 23:18:54 -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
2ac91eb75c
Merge pull request #2523 from srtee/master
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build_one() should update parent of skiplist
2020-12-16 12:16:29 -05:00
0e6e1b6de1
Update the mode to FATAL_ERROR when CURL not found
2020-12-16 07:53:37 -06:00
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
21c3a51557
skip unsupported GCC pragma
2020-12-15 20:47:40 -05:00
8fc2c13f8d
add PGI compiler version detection
2020-12-15 20:47:20 -05:00
6671e7ba3c
relax some more unittest thresholds to reduce failures with crappy compilers
2020-12-15 20:37:14 -05:00
7a9d6611d9
add false positive
2020-12-15 20:36:27 -05:00
3103fe85f6
Update Python_module.rst
2020-12-15 19:16:29 -05:00
ac203b3683
Keep numpy imports inside of functions
2020-12-15 18:50:38 -05:00
ccb304fa13
Remove deprecated PyEval_InitThreads() not needed by Python > 3.6
2020-12-15 18:23:40 -05:00
162d34d168
Update Python coverage tests
2020-12-15 17:58:41 -05:00
9f8b42acca
Add extra unit tests and uncomment the kim_query tests
2020-12-15 16:31:23 -06:00
94cbee7710
Document the cmake KIM_EXTRA_UNITTESTS option
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Document KIM_EXTRA_UNITTESTS option and it's pre-requisites.
2020-12-15 15:50:15 -06:00
47d18c9f90
Add KIM_EXTRA_UNITTESTS option
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Add KIM_EXTRA_UNITTESTS option which defaults to OFF
and can be enabled on request to add a corresponding
pre-processor define to do extra tests.
2020-12-15 15:48:49 -06:00
33f9a29639
Split core.py into more files
2020-12-15 16:33:21 -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
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
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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
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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
2a763d1713
PythonCommands test fails without exceptions enabled
2020-12-15 15:00:31 -05:00
65dc5c0351
work around PGI compiler issues
2020-12-15 14:32:18 -05:00
f7dc7e3f3f
add preset for use with PGI compilers (tested with version 20.11)
2020-12-15 14:31:40 -05:00
3dea3188aa
Added a simple neural network potential
2020-12-15 12:14:03 -07:00
40d260dcc6
Remove word kinetic
2020-12-14 18:45:46 -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
1fee2add51
Merge pull request #2518 from ellio167/bump-kim-api-2.2.1
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update for kim-api-2.2.1
2020-12-14 17:17:52 -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
65d1594474
Fix typo and adjust grammar
2020-12-14 08:39:27 -05:00
7f29c56c8f
update for kim-api-2.2.1
2020-12-14 00:03:59 -06:00
524302e6e6
whitespace
2020-12-13 00:07:48 -05:00
