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c82df186b5
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Disable zstd tests if library is too old
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2020-09-16 15:18:28 -04:00 |
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ccc743e13e
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Add test for thermo data
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2020-09-16 15:14:05 -04:00 |
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8ccd3c03fa
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Correct test name
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2020-09-16 12:54:36 -04:00 |
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2270d8f4ec
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Add PyLammps.atoms test and fix bug with -echo screen/both
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2020-09-16 12:48:20 -04:00 |
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9cdd35e625
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Make sure Python tests run unbuffered so PyLammps works
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2020-09-16 11:28:38 -04:00 |
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ca24806f4c
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Add tests
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2020-09-16 10:11:00 -04:00 |
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38f0a2e24c
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Fix doc build errors
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2020-09-15 19:50:28 -04:00 |
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7611efeea2
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Update python docs
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2020-09-15 18:03:26 -04:00 |
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60712e3f90
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Add docstrings
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2020-09-15 16:22:43 -04:00 |
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556dc67fdc
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Correct filename of generated image
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2020-09-15 15:20:38 -04:00 |
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6cfad41be4
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Add background_color argument to IPyLammps.image
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2020-09-15 15:19:39 -04:00 |
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e5e449795a
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Add tests for has_style and available_styles
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2020-09-15 15:16:19 -04:00 |
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9490370eb0
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Use consistent naming in PyLAMMPS classes
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2020-09-15 12:22:36 -04:00 |
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2c30de65d2
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Fix typos in docstring
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2020-09-15 12:16:47 -04:00 |
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db59abf1b9
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fix bug in lammps_has_style()
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2020-09-15 11:34:24 -04:00 |
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4a48ce76b8
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Merge remote-tracking branch 'origin/master' into python_interface_guide
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2020-09-15 11:34:16 -04:00 |
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c6bc21febf
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Merge pull request #2361 from akohlmey/collected-small-changes
Collected small changes for the next patch release
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2020-09-15 11:28:25 -04:00 |
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2f3c73217b
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detect if dt has been changed from default and print warning if reset by units command
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2020-09-15 10:50:44 -04:00 |
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b20b234ebe
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Merge remote-tracking branch 'origin/master' into python_interface_guide
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2020-09-15 10:45:28 -04:00 |
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df9f0e244b
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add false positive
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2020-09-14 17:18:14 -04:00 |
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5634dd4394
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correct formatting of examples
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2020-09-14 17:15:53 -04:00 |
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f70717710e
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fix for zstd support. add styles to list at top and document .zst extension requirement
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2020-09-14 17:07:09 -04:00 |
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50b80e078d
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Merge pull request #2354 from stanmoore1/qeq_refactor
small fix qeq/reax refactoring for base and accelerated variants
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2020-09-14 12:18:32 -04:00 |
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a5740d75cf
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add missing option
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2020-09-14 09:27:49 -04:00 |
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3655919c7c
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tweak minimize summary output format
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2020-09-14 09:09:22 -04:00 |
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b702298e83
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fix typo
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2020-09-12 19:06:58 -04:00 |
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da0cdb0de4
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update formatting of keyword summary
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2020-09-12 19:06:30 -04:00 |
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eda04dac98
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update conventions and guidelines about C++ standard and requirements
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2020-09-12 15:13:23 -04:00 |
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69962b4de5
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add test for MSM kspace without periodic boundaries
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2020-09-12 11:10:38 -04:00 |
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3368eb79d8
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fix issue with local variable shadowing a global variable
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2020-09-12 11:10:12 -04:00 |
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d7500c3e5a
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MSM output format tweaks
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2020-09-12 11:09:33 -04:00 |
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16d2fef5ad
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add check that shrinkwrap boundaries are not use when reading a data file while a MSM kspace style is defined
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2020-09-12 11:06:20 -04:00 |
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4a8d6016e4
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Update docs
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2020-09-11 22:49:44 -06:00 |
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bc1b876a3d
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make fix widom errors and test output consistent with the fix name capitalization
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2020-09-11 19:29:17 -04:00 |
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612f1d7ce3
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fix typo
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2020-09-11 17:49:06 -04:00 |
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7b869e8ee8
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Start with more detailed description of PyLammps
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2020-09-11 17:09:38 -04:00 |
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77d475d121
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Add more tests
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2020-09-11 15:48:23 -04:00 |
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58833ce11e
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Add API tests
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2020-09-11 15:21:36 -04:00 |
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cb253b2b1a
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Add HTML report option for Python
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2020-09-11 14:03:13 -04:00 |
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1855f92694
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Use include and omit
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2020-09-11 12:44:41 -04:00 |
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377163d940
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Add target to generate Python coverage XML
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2020-09-11 11:36:22 -04:00 |
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101d39142e
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Merge pull request #2357 from akohlmey/lib-get-mpi-comm
Add ability to retrieve the MPI communicator from LAMMPS instance via library/python interface
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2020-09-11 11:20:12 -04:00 |
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97000fa016
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Merge remote-tracking branch 'origin/master' into python_interface_guide
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2020-09-11 09:48:28 -04:00 |
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ded57ba749
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move test to avoid issues with indentation from having tabs follow directly a list-table
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2020-09-10 16:16:58 -04:00 |
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4452109b60
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address spelling issue
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2020-09-10 16:15:03 -04:00 |
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0d5f68bc30
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make "new in" and "changed in" leads boldface
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2020-09-10 16:14:53 -04:00 |
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3d37fd05f4
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disable caching - for now - to avoid bad side effects from sphinx-tabs
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2020-09-10 16:14:18 -04:00 |
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e813e2d30a
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add minimal unit test for lammps_get_mpi_comm() API
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2020-09-09 22:12:47 -04:00 |
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bd72ef7996
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add API to library/python interface to extract the MPI communicator
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2020-09-09 22:03:11 -04:00 |
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cdd9d693ad
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Merge pull request #2349 from akohlmey/more-progguide-updates
More Programmer docs updates and related code refactoring
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2020-09-09 14:34:41 -04:00 |
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