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24 Commits

Author SHA1 Message Date
Axel Kohlmeyer
fff1c0c9a7 rename numpy.py to numpy_wrapper.py to avoid lookup conflicts with python2.7 2021-02-09 20:56:33 -05:00
Axel Kohlmeyer
903433d9dd use datetime module to convert string date to numeric date 2021-02-09 14:22:37 -05:00
Axel Kohlmeyer
62a152e4a2 get version number from package version instead of rewriting the __init__.py file 2021-02-09 14:13:18 -05:00
Axel Kohlmeyer
653c296246 document __version__ module member and version check 2021-02-09 12:29:14 -05:00
Axel Kohlmeyer
b53b993c68 recover in-place usage by defaulting to version 0 and changing it back after installation 2021-02-09 02:12:37 -05:00
Axel Kohlmeyer
7826b58f73 add check to lammps python module to check consistent versions between module and shared library 2021-02-09 00:38:17 -05:00
Axel Kohlmeyer
0e2b528351 add additional heuristics to prevent python unit tests from failing on MacOS 2021-01-29 18:40:24 -05:00
Glen Hocky
6e43ccf32b Fixed bug in get_thermo_data where columns is set to None instead of an empty list 2021-01-27 19:41:24 -05:00
Axel Kohlmeyer
1cdce9233e identify offloading to Xeon Phi accelerator coprocessors 2021-01-16 01:07:44 -05:00
Axel Kohlmeyer
a647c236d0 make categories contain lists instead of strings as we may have multiple supported settings 2021-01-16 00:56:27 -05:00
Axel Kohlmeyer
a644375afa make code python2/3 compatible 2021-01-16 00:23:44 -05:00
Axel Kohlmeyer
22bf810b63 recover current package names. this will become simpler once #2525 is implemented 2021-01-12 20:23:57 -05:00
Axel Kohlmeyer
3d3590f02d add c-library interface and export to python 2021-01-12 20:10:47 -05:00
Axel Kohlmeyer
427d037747 Merge pull request #2508 from athomps/mliappy3 
Add support for Python based models to the MLIAP package
 2020-12-29 09:59:43 -05:00
Richard Berger
5dc868ec30 whitespace 2020-12-28 09:37:13 -05:00
Nicholas Lubbers
e7fa0a6bac Changes to MLIAP python 
- 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
Richard Berger
4c7f71bef3 Merge branch 'master' into mliappy3 2020-12-18 09:16:44 -05:00
Axel Kohlmeyer
de94e28c8b correct path to find liblammps.dll with Windows installer package 2020-12-17 21:48:04 -05:00
Richard Berger
511a1a5395 Update comments mentioning lammps.py 2020-12-17 12:13:06 -05:00
Richard Berger
ac203b3683 Keep numpy imports inside of functions 2020-12-15 18:50:38 -05:00
Richard Berger
33f9a29639 Split core.py into more files 2020-12-15 16:33:21 -05:00
Richard Berger
9e188a3818 Clean up imports 2020-12-15 16:19:23 -05:00
Richard Berger
b390c1e3d3 Split lammps.py into core.py and pylammps.py 2020-12-15 16:15:16 -05:00
Richard Berger
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