Atsushi Togo
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6d9af4aeab
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Added yaml_filename attribute that can be set when load phonopy.yaml
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2020-05-17 17:03:19 +09:00 |
Atsushi Togo
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54f330b2a4
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Minor improvement of PhonopyYaml
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2020-05-15 23:12:30 +09:00 |
Atsushi Togo
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ab3e0b1fa5
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Refactoring of PhonopyYaml
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2020-05-14 22:20:30 +09:00 |
Atsushi Togo
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f1e9a10bb7
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Add fc_calculator_options to phonopy.load and some minor updates
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2020-05-13 16:34:09 +09:00 |
Atsushi Togo
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411c7ac148
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Enabled to read phonopy.yaml instead of conf file as the first argument of phonopy script
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2020-05-13 14:32:16 +09:00 |
Atsushi Togo
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88b007103a
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Collection of minor refactorings
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2020-05-13 13:57:40 +09:00 |
Atsushi Togo
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394ebc62d1
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Made cell.get_number_of_atoms() be written as len(cell).
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2020-05-13 13:57:30 +09:00 |
Atsushi Togo
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ffaec44da7
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Minor refactorings
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2020-05-12 15:41:13 +09:00 |
Atsushi Togo
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7847638e72
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Updated phonopy.load to read FORCE_CONSTANTS and force_constants.hdf5 if none of others are found.
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2020-05-11 22:12:14 +09:00 |
Atsushi Togo
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332434b7b2
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Still continue refactoring of main phonopy script
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2020-05-11 21:53:14 +09:00 |
Atsushi Togo
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95a33462b4
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Still continue refactoring of main phonopy script
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2020-05-11 16:41:51 +09:00 |
Atsushi Togo
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c0f7d36573
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Settings and PhonopySettings were updated to be simple.
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2020-05-11 15:18:17 +09:00 |
Atsushi Togo
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54c351d016
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Still continue refactoring of main phonopy script
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2020-05-11 10:11:32 +09:00 |
Atsushi Togo
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0c6b6cd4c7
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Added hdf5_compression
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2020-05-10 16:49:00 +09:00 |
Atsushi Togo
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0cb183d784
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Still continue refactoring of main phonopy script
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2020-05-10 15:04:45 +09:00 |
Atsushi Togo
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59ee89b444
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A big refactoring of main phonopy script
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2020-05-09 21:56:51 +09:00 |
Atsushi Togo
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d65c0ed83f
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Added phonopy-load script to load phonopy.yaml like file
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2020-05-09 16:46:39 +09:00 |
Atsushi Togo
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664d5ebdb8
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two tests were updated following the change of default behaviour of phonopy.load
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2020-05-08 21:22:00 +09:00 |
Atsushi Togo
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173b9082ac
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Added a few options to phonopy.load
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2020-05-08 19:35:00 +09:00 |
Atsushi Togo
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fca07af2e3
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Separated making Gonze's NAC force constants and showing resulting parameters
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2020-05-08 17:56:13 +09:00 |
Atsushi Togo
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be54461e2c
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Refactoring of DynamicalMatrix class
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2020-05-08 15:34:01 +09:00 |
Atsushi Togo
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f72a6e4193
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Fix of docstring of phonopy.load
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2020-05-08 12:26:55 +09:00 |
Atsushi Togo
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e7a286cbf5
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Clarify and fix behaviour of phonopy.load
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2020-05-07 23:45:34 +09:00 |
Atsushi Togo
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263bc663ea
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get_displacements_and_forces were moved from harmonic/displacement to structure/dataset and Forces class was removed.
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2020-05-06 14:24:59 +09:00 |
Atsushi Togo
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155423231d
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Merge branch 'develop' of github.com:phonopy/phonopy into develop
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2020-05-05 16:14:17 +09:00 |
Atsushi Togo
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a033695b3c
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Wrote and updated some docstrings in Phonopy
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2020-05-05 16:14:02 +09:00 |
Atsushi Togo
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efb746f43d
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Wrote and updated some docstrings in Phono3py
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2020-05-05 16:12:36 +09:00 |
Atsushi Togo
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6702af3045
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Merge pull request #117 from flokno/fix_bandplot
FIX: bandplot | fix when `output_filename` is given
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2020-05-05 10:24:24 +09:00 |
Florian Knoop
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d66a1fc2d2
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bandplot | fix when `output_filename` is given
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2020-05-04 16:24:30 +02:00 |
Atsushi Togo
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d94722e196
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Update documentation for v2.6.1
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2020-05-04 09:58:05 +09:00 |
Atsushi Togo
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b747495816
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Merge branch 'rc' into develop
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2020-05-03 12:36:11 +09:00 |
Atsushi Togo
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ccb3ebdeb6
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pypi source deploy test
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2020-05-03 12:15:28 +09:00 |
Atsushi Togo
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d91a9d23d5
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pypi source deploy test"
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2020-05-03 11:55:57 +09:00 |
Atsushi Togo
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a98674eab0
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pypi source deploy test
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2020-05-03 11:42:33 +09:00 |
Atsushi Togo
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5146ceee25
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pypi source deploy test
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2020-05-03 11:35:22 +09:00 |
Atsushi Togo
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5abce1e30f
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pypi source deploy test
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2020-05-03 11:23:40 +09:00 |
Atsushi Togo
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0bb4246fdf
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pypi source deploy test
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2020-05-03 10:59:48 +09:00 |
Atsushi Togo
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2d00d83743
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Merge branch 'develop' into rc
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2020-05-03 10:57:47 +09:00 |
Atsushi Togo
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2c84edb985
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Set version v2.7.0 for develop
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2020-05-03 10:39:27 +09:00 |
Atsushi Togo
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272f4a0806
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Merge branch 'rc' into develop
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2020-05-03 10:27:22 +09:00 |
Atsushi Togo
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32d3d52902
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Merge branch 'rc'
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2020-05-03 10:18:07 +09:00 |
Atsushi Togo
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49d340fdd5
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Set version v2.6.1 and update document for it
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2020-05-03 10:17:48 +09:00 |
Atsushi Togo
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8a66c7505b
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Merge branch 'rc' of github.com:phonopy/phonopy into rc
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2020-05-03 10:10:33 +09:00 |
Atsushi Togo
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0a5d30d663
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Update packaging scripts
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2020-05-03 10:10:10 +09:00 |
Atsushi Togo
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3365613f34
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Update packaging scripts
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2020-05-03 10:10:10 +09:00 |
Atsushi Togo
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4c092c5839
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Minor update of setup.py for controling nanoversion.
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2020-05-03 10:10:10 +09:00 |
Atsushi Togo
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a198bb56aa
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Remove i686 whl build because maplotlib doesn't provide whl for it.
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2020-05-03 10:10:10 +09:00 |
Atsushi Togo
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f553291541
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Update build-wheels.sh to avoid building error
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2020-05-03 10:10:10 +09:00 |
Atsushi Togo
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2906e47f90
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Update build-wheels.sh to avoid building error of matplotlib
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2020-05-03 10:10:10 +09:00 |
Atsushi Togo
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0791dc227c
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Update build-wheels.sh to avoid building error of matplotlib
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2020-05-03 10:10:10 +09:00 |