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3115 Commits

Author SHA1 Message Date
Atsushi Togo e5229065d0 Update travis and pypi deploy settings 2019-11-16 15:44:29 +09:00
Atsushi Togo 5d79ad8827 Merge branch 'rc' into develop 2019-11-16 12:18:53 +09:00
Atsushi Togo 3a8cf305ad Merge branch 'master' of github.com:atztogo/phonopy 2019-11-16 12:17:37 +09:00
Atsushi Togo f637101210 Set version 2.4.1 2019-11-16 12:17:14 +09:00
Atsushi Togo f4b78283f4 Merge branch 'rc' into develop 2019-11-16 12:13:21 +09:00
Atsushi Togo 537d9ce82c
Merge pull request #104 from pjcon/fix-output-yaml-fc-api 
spelling error when outputting FC to phonopy.yaml
 2019-11-16 12:12:48 +09:00
Atsushi Togo 03f06e4cde
Merge pull request #103 from atztogo/dependabot/pip/pyyaml-5.1.2 
Bump pyyaml from 5.1 to 5.1.2
 2019-11-16 12:12:34 +09:00
tvv28669 2e7ab0e3d5 spelling error when outputting FC to phonopy.yaml 2019-11-15 16:19:09 +00:00
tvv28669 a4f3bc10f6 fix function name spelling error to allow api force_constants output into phonopy.yaml 2019-11-15 16:03:32 +00:00
tvv28669 1cb2c712f1 add new command line arguments to modify contents of final output/configs file phonopy.yaml 2019-11-15 15:46:11 +00:00
dependabot[bot] 970277d5e6
Bump pyyaml from 5.1 to 5.1.2 
Bumps [pyyaml](https://github.com/yaml/pyyaml) from 5.1 to 5.1.2.
- [Release notes](https://github.com/yaml/pyyaml/releases)
- [Changelog](https://github.com/yaml/pyyaml/blob/master/CHANGES)
- [Commits](https://github.com/yaml/pyyaml/compare/5.1...5.1.2)

Signed-off-by: dependabot[bot] <support@github.com>
 2019-11-13 04:29:37 +00:00
Atsushi Togo 0af713654d Merge branch 'rc' 2019-11-13 13:28:53 +09:00
Atsushi Togo 4b61ee9abb Merge branch 'develop' into rc 2019-11-13 13:19:45 +09:00
Atsushi Togo a58a3cf102 Fix .travis.yml 2019-11-13 13:16:35 +09:00
Atsushi Togo e447c28e47 Merge branch 'dependabot/pip/pyyaml-5.1' into develop 2019-11-13 12:10:14 +09:00
Atsushi Togo 0ed358b93e Merge branch 'rc' 2019-11-13 11:53:13 +09:00
Atsushi Togo 9d9f457b9a Merge branch 'develop' into rc 2019-11-13 11:49:54 +09:00
Atsushi Togo 9553bd3911 Set version 2.4.0 and update of changelog 2019-11-13 11:49:41 +09:00
Atsushi Togo bb8a4e6309 Fix qe structure input parser for python3 in special case. 2019-11-12 11:01:45 +09:00
Atsushi Togo fd9de03805 Minor refactorings 2019-11-05 20:09:17 +09:00
Atsushi Togo af3a9df040 Merge branch 'develop' of github.com:atztogo/phonopy into develop 2019-11-05 11:43:51 +09:00
Atsushi Togo 85313fa49d Minor refactorings 2019-11-05 11:43:43 +09:00
dependabot[bot] 4924ad88a2
Bump pyyaml from 3.11 to 5.1 
Bumps [pyyaml](https://github.com/yaml/pyyaml) from 3.11 to 5.1.
- [Release notes](https://github.com/yaml/pyyaml/releases)
- [Changelog](https://github.com/yaml/pyyaml/blob/master/CHANGES)
- [Commits](https://github.com/yaml/pyyaml/compare/3.11...5.1)

Signed-off-by: dependabot[bot] <support@github.com>
 2019-10-22 02:18:50 +00:00
Atsushi Togo c8f1ae768c Made get_FORCE_SETS_lines support sets of forces input for type-2 dataset, too. 2019-10-17 18:30:45 +09:00
Atsushi Togo b664c8a098 Show better error message when parsing vasprun.xml failed. 2019-10-16 23:02:32 +09:00
Atsushi Togo 624cf1c992 Primitive matrix ndarray type is made more specific. 2019-10-13 14:23:49 +09:00
Atsushi Togo 019d920949 Read calculator from Phonopy instance and write symmetry tolerance to phonopy*.yaml 2019-10-13 14:22:52 +09:00
Atsushi Togo 39d7112753 Write docstrings for attributes (getter) 2019-10-13 14:21:46 +09:00
Atsushi Togo b873e97e6e Calculator information is set in Phonopy instance and this is used to write out phonopy*.yaml 2019-10-13 14:21:13 +09:00
Atsushi Togo 61f29b8a51 Iteration loop is made to loosen crystal structure geometry tolerance until match for finding atomic permutation by symmetry 2019-10-12 13:21:43 +09:00
Atsushi Togo fb5254a90e Replace Delaunay reduction by Niggli cell for finding shortest vectors under supercell periodic condition 2019-10-12 12:16:16 +09:00
Atsushi Togo 918b07e194 Some refactoring and minor fixes 2019-10-12 08:34:36 +09:00
Atsushi Togo e37dec8ffc Fix the issue #101 increasing the search space of lattice points 2019-10-12 08:30:40 +09:00
Atsushi Togo 4df3a846dd Merge branch 'fix-neighbors' into develop 2019-10-11 15:28:59 +09:00
Atsushi Togo c8608b9d40 Fix the issue #101 increasing the search space of lattice points 2019-10-11 15:27:42 +09:00
Atsushi Togo 0de47b97c9 Merge branch 'dev-zero-cp2k-backend' into develop 2019-10-10 21:13:16 +09:00
Tiziano Müller bcf05a4751 example: add NaCl with CP2K 2019-10-10 11:10:22 +02:00
Tiziano Müller 8fd9c1a26e test/interface: add test for parsing CP2K input 2019-10-10 11:10:22 +02:00
Tiziano Müller 39e7282dbc doc: add documentation for CP2K 2019-10-10 11:10:21 +02:00
Tiziano Müller 88c3b12129 cp2k: implement full cell spec parsing 
* previously we only allowed for orthorombic cells, with the help of the
  new cp2k-input-tools we can now parse any cell spec
* switching to cp2k-input-tools allows to parse almost any CP2K input
* switch to using Angstrom (CP2K's default for distances)
 2019-10-10 11:10:20 +02:00
Tiziano Müller c14d77d032 doc: add a short line for the cp2k-input-tools pkg 2019-10-10 11:10:11 +02:00
Atsushi Togo 34c34cb6fc Fix test for moment 2019-09-28 22:06:53 +02:00
Atsushi Togo d8eb5becf4 Fix the bug that Wang method didn't work 2019-09-28 21:56:21 +02:00
Atsushi Togo 9c69088d0f Merge branch 'rc' into develop 2019-09-26 16:45:54 +02:00
Atsushi Togo 8852048782 Update to avoid error in travis-CI 2019-09-26 16:32:34 +02:00
Atsushi Togo 74f1d0cd49 Merge branch 'rc' 2019-09-25 18:44:53 +02:00
Atsushi Togo cc6f290282 Merge branch 'develop' into rc 2019-09-25 18:44:37 +02:00
Atsushi Togo c2182f6d7a Update .travis.yml to create wheel of phonopy 2019-09-25 17:14:03 +02:00
Atsushi Togo 2650acc0bb Merge branch 'travis-test' into develop 2019-09-25 17:13:38 +02:00
Atsushi Togo 2907ab3190 Update .travis.yml to create wheel of phonopy 2019-09-25 16:39:49 +02:00