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211df8b7b0
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Avoid assertions in PythonCapabilities check when using external KOKKOS
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2021-10-01 11:08:02 -04:00 |
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6ef8c12457
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whitespace
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2021-09-09 23:05:30 -04:00 |
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7b1e951916
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add unit test for checking properties parsed from info command output
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2021-09-09 21:13:09 -04:00 |
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9bc8e0998e
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must use Python3 version of imported target
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2021-09-07 13:34:07 -04:00 |
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29505404bc
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add unit test for checking the impact of lammps_python_finalize()
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2021-09-06 17:42:18 -04:00 |
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25d9d5dfff
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Merge pull request #2895 from rbberger/python_coverage_fix
Use .coveragerc to configure Python coverage reporting
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2021-08-24 14:07:23 -04:00 |
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a26da031aa
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Use .coveragerc to configure Python coverage reporting
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2021-08-24 11:27:30 -04:00 |
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6bc8da05b9
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reformat unittest tree with clang-format
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2021-08-23 17:06:30 -04:00 |
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458253b452
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add python interface with optional numpy support for lammps_gather_bonds()
unit tests are included
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2021-07-26 22:40:21 -04:00 |
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c8cc5ecb9f
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implement setting per-atom virial from numpy array (thanks to stackoverflow)
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2021-07-22 22:50:05 -04:00 |
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bf8bde5b03
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implement numpy wrapper for setting per-atom energy. virial not yet implemented
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2021-07-22 16:59:04 -04:00 |
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324ae3181b
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python interface for per-atom data for fix external
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2021-07-22 15:27:51 -04:00 |
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f6e9c30818
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update unit tests
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2021-07-21 00:47:10 -04:00 |
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1c4e8aba12
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add tests for per-atom values, global energy with pf/array mode
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2021-07-19 00:29:27 -04:00 |
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f251bc544f
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support setting global virial for fix external from python
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2021-07-17 07:38:53 -04:00 |
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fa654f2270
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add support for set_vector for fix external in c-library, python and unittest
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2021-07-16 23:41:25 -04:00 |
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5912d0a1c2
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add support for setting global energy for fix external to python module
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2021-07-16 17:43:44 -04:00 |
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f3dc13c9dd
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expand library interface for fix external functionality
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2021-07-16 17:29:15 -04:00 |
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88e363c0bb
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document and add unit tests for lammps_set_fix_external_callback()
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2021-07-16 14:51:04 -04:00 |
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34fa0da60e
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Merge branch 'master' into package-reorganization-step1
# Conflicts:
# doc/src/Packages_details.rst
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2021-07-02 13:24:49 -04:00 |
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b1d16508fe
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small tweak to recover first initialization settings for consistent output
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2021-06-30 17:40:42 -04:00 |
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878795e64a
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bulk rename of remaining USER- packages
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2021-06-29 20:12:59 -04:00 |
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1dc25b0e10
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rename USER-OMP to OPENMP
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2021-06-29 17:48:22 -04:00 |
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2e6a0112d3
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update URLs in some more files
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2021-05-24 16:19:37 -04:00 |
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8f917b509b
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add test for querying the operating system info
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2021-05-11 15:24:04 -04:00 |
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fbe9240cf3
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add python unit test for GPU capabilities
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2021-05-11 15:17:43 -04:00 |
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38eb0fa29d
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Python: add context manager implementation
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2021-05-10 18:42:27 -04:00 |
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f375aab2c5
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Correct test name
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2021-05-10 18:42:27 -04:00 |
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08471cb88e
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update path to updated log file
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2021-04-09 10:29:36 -04:00 |
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5520d6edd7
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confirm that no incompatible neighbor lists are found
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2021-04-03 10:24:46 -04:00 |
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d3b2ccf9dd
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numpy version of neighbor list tests
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2021-04-02 21:41:26 -04:00 |
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85a5698c1b
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add find method to neighbor list wrapper classes
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2021-04-02 21:41:08 -04:00 |
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c74bb9b56b
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add more unit tests for neighbor list access
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2021-04-02 21:00:26 -04:00 |
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029db1413e
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Add missing verbose after merge
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2021-03-25 21:01:32 -04:00 |
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a193d9d429
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fix several issues when using extract_global() from python exposed by tests
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2021-03-25 20:34:25 -04:00 |
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b8f02d759a
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add support for extracting respa levels and timestep values
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2021-03-25 20:34:25 -04:00 |
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e0fdd2ad89
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correct lammps.extract_global() method for returned arrays which are returned as list
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2021-03-25 20:34:24 -04:00 |
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45191e9f7c
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Refactor and add fix python/invoke tests
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2021-03-24 16:33:39 -04:00 |
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1c9c46d2c1
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Add tests to cover python command
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2021-03-24 15:42:38 -04:00 |
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9d3e37b102
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Add more python variable tests
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2021-03-24 12:43:47 -04:00 |
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8790ecc141
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Refactor existing tests
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2021-03-24 11:18:21 -04:00 |
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23c8d8ccfb
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Use HasSubstr since output order is dependent on buffering
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2021-03-23 20:13:39 -04:00 |
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359a369573
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Ensure that global Py_UnbufferedStdioFlag is set when PYTHONUNBUFFERED=1
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2021-03-23 19:57:45 -04:00 |
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6b24006d43
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Use Info::has_package to check for PYTHON support
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2021-03-23 19:56:18 -04:00 |
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180e816886
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Simplify PythonPackage tests
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2021-03-23 19:55:08 -04:00 |
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4c0efceb1e
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Remove invalid thermo accesses
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2021-03-18 14:26:52 -04:00 |
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728b4801fd
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Use other example for thermo_style multi test
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2021-03-08 18:15:43 -05:00 |
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f92089298d
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Fix bug in AvgChunkReader and add docs
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2021-02-25 16:56:19 -05:00 |
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977ba9ff66
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Add LogFile and AvgChunkFile readers
Implements changes proposed in #144
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2021-02-25 15:32:53 -05:00 |
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0c34810518
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lmp.mpi4py will always be false if LAMMPS has been compiled without MPI support
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2021-02-17 15:29:33 -05:00 |
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