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Author SHA1 Message Date
Atsushi Togo 21a99a5a47 Update test scripts and setup.py for python setup.py tset 2018-07-31 10:41:07 +09:00
Atsushi Togo 08f9bec9ff Move tests from test/phonopy/* test/ 2018-07-31 09:37:00 +09:00
Atsushi Togo be2b412291 Write test for dos 2018-07-26 11:16:11 +09:00
Atsushi Togo 2e553f01ea Fix dynamic structure factor for following change of thermal displacements 2018-07-25 09:11:41 +09:00
Atsushi Togo ce4b4c5368 Add test for thermal properties 2018-07-24 20:53:46 +09:00
Atsushi Togo 02f6683260 Writing @property for BandStructure class 2018-07-23 13:53:54 +09:00
Atsushi Togo 228eab366f Update dynamic structure factor test 2018-07-21 23:41:33 +09:00
Atsushi Togo 114473dd98 Update dynamic structure factor to accept function object for atomic form factor and writing test for it and scattering lengths 2018-07-21 23:32:16 +09:00
Atsushi Togo 03e6f1b738 Update dynamic structure factor test to increasing margine 2018-07-21 22:42:14 +09:00
Atsushi Togo cbe01488da Update dynamic structure factor to have a physical unit 2018-07-21 21:48:01 +09:00
Atsushi Togo 85572d1de0 Update dynamic structure factor test; treatment of degeneracy 2018-07-20 15:00:59 +09:00
Atsushi Togo 5f654253d6 Update dynamic structure factor test; treatment of degeneracy 2018-07-20 14:45:26 +09:00
Atsushi Togo ff50981e60 Update dynamic structure factor 2018-07-20 12:50:08 +09:00
Atsushi Togo 5b96c15ca5 Add some tests for @properties 2018-07-18 22:35:41 +09:00
Atsushi Togo aab66d4951 Tests for @properties 2018-07-18 22:34:39 +09:00
Atsushi Togo c3c669ade5 Remove direction-type displacement to avoid inconsistency with Cartesian-displacement 2018-07-16 16:15:57 +09:00
Atsushi Togo f8c2f38af8 Writing @property for api_phonopy and some refactoring 2018-07-16 15:14:35 +09:00
Atsushi Togo 1e43ff863f Writing docstrings and @properties for Mesh and GridPoints 2018-07-15 18:41:26 +09:00
Atsushi Togo 03501678f5 Electron free energy at fixed density of states is updated. 2018-07-11 21:56:19 +09:00
Atsushi Togo ac6858a93d Electron free energy at fixed density of states is updated. 2018-07-11 15:03:36 +09:00
Atsushi Togo 93543b34ea VasprunxmlExpat and Electron free energy at fixed density of states are updated. 2018-07-10 22:10:51 +09:00
Atsushi Togo 1782cd4275 Implementing electron free energy at fixed density of states 2018-07-10 17:13:38 +09:00
Antti Karttunen e8c6915e00 CRYSTAL interface updated to work with CRYSTAL17. 
New script phonopy-crystal-born created and documentation updated.
 2018-06-10 17:34:36 +03:00
Atsushi Togo 2768c47272 Fix Danny Rehn's commit of irreps datasets and add tests on them 2018-05-27 17:50:29 +09:00
Atsushi Togo 654487ec64 Test failed due to the change of default NAC method. This is fixed. 2018-04-21 17:34:39 +09:00
Atsushi Togo 49e4482ed8 C implementation of dynmat to fc 2018-02-09 21:15:31 +09:00
Atsushi Togo 7753b2051f --pwscf option name is renamed to --qe. 2017-12-31 12:45:54 +09:00
Atsushi Togo 091dd83fe1 Fix checking of correctness of creation of primitive cell 2017-11-11 15:01:05 +09:00
Atsushi Togo 6ec5d27a1b Delete trailing spaces 2017-10-31 14:40:15 +09:00
Atsushi Togo 12cfb0b741 IterMesh control is implemented and this is only used for tdispmat for the test 2017-09-10 17:28:52 +02:00
Atsushi Togo 7501009410 Stert IterMesh implementation and writing test 2017-09-10 15:19:05 +02:00
Atsushi Togo 2e0713fbe2 Rename data files 2017-09-10 14:58:28 +02:00
Atsushi Togo 9c8ad7fec2 Replace 'complex128' by 'c%d' % itemsize * 2 of 'double' 2017-08-22 14:49:11 +09:00
Atsushi Togo fed25394f5 Fix test script 2017-08-18 17:32:37 +09:00
Atsushi Togo 9f94ac4b66 Write a test for supercell creation 2017-08-18 15:02:35 +09:00
Atsushi Togo 332f3f840e Fix PhonopyAtoms for yaml text output in case of mass undefined. 2017-03-07 14:26:24 +09:00
Atsushi Togo 2bb5d1a7bb Merge branch 'rc' 2017-02-07 12:09:50 +09:00
Atsushi Togo 88888dea7e Rename unfolding test not to be discovered by unittest discover. This is for travis to skip this test. 2017-02-07 12:07:14 +09:00
anttikarttunen 15e494b980 CRYSTAL interface for Phonopy 2017-02-06 16:49:23 +02:00
Atsushi Togo 54fa351ca6 Improve tests for calculators 2016-12-26 01:51:19 +09:00
Atsushi Togo f4fe178f9d Minor change to read test data files 2016-12-25 17:09:35 +09:00
Atsushi Togo e54523d8b5 Minor change to read test data files 2016-12-25 17:05:59 +09:00
Atsushi Togo 72ebb40d17 Test for Vasprun class with expat is added. 2016-12-25 16:47:49 +09:00
Atsushi Togo 6cf54c92b3 Let test_dynmat_to_fc.py allow reciprocal lattice translation 2016-11-26 15:57:45 +09:00
Paweł T. Jochym 25305c6c42 Switch to assert_allclose in test_dynmat_to_fc 2016-11-25 22:18:23 +01:00
Atsushi Togo 94ec4ce2e3 Tolerance to be 1e-2. This error is probably coming from different eigensolvers of different system for handling degeneracy. 2016-11-22 15:17:19 +09:00
Atsushi Togo 8fa72e78a0 Tolerance to be 1e-3. This error is probably coming from different eigensolvers of different system for handling degeneracy. 2016-11-22 15:13:35 +09:00
Atsushi Togo 08441c6c8f Try not to use np.testing .assert_allclose 2016-11-22 15:04:07 +09:00
Atsushi Togo e940d60c3d allclose tolerance is adjusted. 2016-11-22 14:58:17 +09:00
Atsushi Togo 25d52e1298 allclose tolerance is adjusted. 2016-11-22 14:47:23 +09:00
Atsushi Togo 33f9dfbf08 Fix tests for symmetry.py. The test for get_map_operations is rewriten not to compare the mapping but to check if the atoms are correctly operated, which is what should be really checked. For the test of magmom, it was found that spglib.py was broken for magmoms handling when using Atoms class. This was fixed. 2016-11-22 14:20:05 +09:00
P.T. Jochym 57f4658e1c Clean up tests 2016-11-19 18:26:43 +01:00
P.T. Jochym 2255ed626f Use assert_allclose for symmetry test 2016-11-19 18:02:30 +01:00
P.T. Jochym f651bfe9c3 Use assert_allclose for unfolding test 2016-11-19 17:53:56 +01:00
P.T. Jochym 6c7c809717 Correct assert_allclose usage 2016-11-19 17:48:53 +01:00
P.T. Jochym 5d2dad8138 Use np.assert_allclose in tests 2016-11-19 17:42:37 +01:00
P.T. Jochym 5e160fa423 Make tests auto-run and detect errors in travis 2016-11-19 16:47:16 +01:00
P.T. Jochym 3f41fe6cfe Make test discoverable and runnable in collective 2016-11-19 16:27:31 +01:00
Atsushi Togo e809e937af Remove files for phono3py 2016-10-31 09:54:02 +09:00
Atsushi Togo c97514be88 Add test in irreps for -3m 2016-09-24 08:40:27 +02:00
Atsushi Togo 5a831ad772 Fix irreps for -3m 2016-09-24 08:39:59 +02:00
Atsushi Togo b15495c0ee Clean irreps.py and fix P-43m database 2016-09-17 18:36:22 +09:00
Atsushi Togo dc9c312bdd Add 4/m dataset for irreps. 2016-09-10 20:35:08 +09:00
Atsushi Togo 4ee6427892 Add -42m dataset for irreps by JaGeo, and sort point groups for character tables along space group order in irreps.py 2016-09-10 17:49:24 +09:00
Atsushi Togo 33a75d3c6b Remove iteritems for python3 support and add tests for pwscf and abinit interfaces 2016-08-29 16:32:46 +09:00
Atsushi Togo 9dc26f7546 A test for Symmetry class is added. 2016-08-28 11:25:33 +09:00
Atsushi Togo 9bd28af1ef Update tests following API and PhonopyYaml change 2016-08-27 17:33:52 +09:00
Atsushi Togo ed9f2d61b6 Autocorrelation of velocity 2016-08-07 23:17:04 +09:00
Atsushi Togo 0045f6f238 Atomic velocity from XDATCAR 2016-08-06 15:59:53 +09:00
Atsushi Togo 63bc21a98f PhonopyYaml writer is implemented. As a side effects, Atoms are replaced by PhonopyAtoms. 2016-05-26 12:25:55 +09:00
Atsushi Togo af10c3a35f Minor modification 2016-05-23 08:01:59 +09:00
Atsushi Togo 3624ee5913 Update test for tetrahedron_mesh 2016-05-23 08:01:46 +09:00
Atsushi Togo bc5152d398 Remove an old test script 2016-05-22 15:15:12 +09:00
Atsushi Togo e52a9617da Move old test scripts 2016-05-22 15:14:58 +09:00
Atsushi Togo af4e4c86e6 Remove old test scripts 2016-05-22 15:12:30 +09:00
Atsushi Togo 576737f881 Remove useless lines 2016-05-22 14:57:54 +09:00
Atsushi Togo f15bb14722 Update test_moment and add irreps tests 2016-05-22 14:57:28 +09:00
Atsushi Togo 123153d567 Merge branch 'rc' of https://github.com/jochym/phonopy into merge-jochym 2016-05-13 15:39:56 +09:00
Atsushi Togo 9bb2270841 Fix test_unfolding.py and change the assertion data 2016-05-13 09:15:38 +09:00
P.T. Jochym 3e1d89915d Remove unfolding from unittests - not working yet 2016-05-12 21:24:18 +02:00
Atsushi Togo 2ec9904688 Update phonon moment; --moment, --moment_order, --fmin and --fmax options are created. 2016-05-10 14:02:35 +09:00
Atsushi Togo acc8262feb Update phonon moment 2016-05-10 11:29:00 +09:00
Atsushi Togo e1ab3d0f46 Start implementation of n-th moments 2016-05-08 16:09:37 +09:00
Atsushi Togo 869adbe976 Minor fixes 2016-03-12 15:52:08 +09:00
Atsushi Togo 65e8292d39 Merge pull request of Jochym 2016-03-12 15:01:26 +09:00
P.T. Jochym 31644ad928 Merge from upstream. 2016-03-10 03:30:43 +01:00
P.T. Jochym 0711096ef1 Update tests for changed API in phonopy.harmonic.dynmat_to_fc 2016-03-10 02:02:44 +01:00
P.T. Jochym 1a6260f112 Port phonopy tests to Py3. 2016-03-10 01:15:15 +01:00
Atsushi Togo 02c1ef8282 Minor change of PhonopyAtoms, minor update of Atoms, let write_disp_yaml use PhonopyAtoms to write disp.yaml 2016-02-11 14:57:20 +09:00
Atsushi Togo f0078539d5 Refactoring and some test for wien2k interface 2016-01-18 23:50:14 +09:00
Atsushi Togo 4782a29375 Update Unfolding 2015-11-21 21:29:04 +09:00
Atsushi Togo 5f2a0d262f A script to plot the unfolidng results 2015-11-21 21:28:49 +09:00
Atsushi Togo 752ff7e9c3 Improve performance by changing order of iteration loops 2015-11-20 21:29:45 +09:00
Atsushi Togo ca260565a6 Improve Unfolding speed using eigsum and change arguments 2015-11-20 00:11:51 +09:00
Atsushi Togo 8610557ae9 Update Unfolding 2015-11-18 15:14:44 +09:00
Atsushi Togo f66e4dbb35 Update Unfolding 2015-11-18 00:36:41 +09:00
Atsushi Togo 7dfeb6a898 Update Unfolding 2015-11-17 18:36:38 +09:00
Atsushi Togo 024b08fa16 Testing arguments of Unfolding 2015-11-16 22:51:58 +09:00
Atsushi Togo a283277223 Initial commit for band unfolding scheme and related test stuffs 2015-11-14 19:25:15 +09:00
Atsushi Togo 83355c6793 Make directories and move files 2015-11-13 16:01:35 +09:00
Atsushi Togo 05c498dee8 New test for triplets 2015-11-13 16:01:15 +09:00
Atsushi Togo 6fc98dedc3 Phonopy YAML mode is created. This mode is currently just to replace VASP mode crystal structure reading by phonopy YAML crystal structure reading. 2015-08-30 11:27:40 +09:00
Atsushi Togo 156d34b9fe Move old test to old directory 2015-08-30 10:39:13 +09:00
Atsushi Togo be66b56f0e PhonopyYaml interface and its test 2015-08-30 10:38:56 +09:00
Atsushi Togo 4480b89cb9 Test for PhonopyAtoms 2015-08-30 10:38:29 +09:00
Atsushi Togo d2c987b106 Test for PhonopyAtoms 2015-08-30 10:38:18 +09:00
Atsushi Togo 92b2cdccbc Add a test script 2014-11-29 16:37:13 +09:00
Atsushi Togo 820fce9739 Minor update 2014-09-21 16:44:48 +09:00
Atsushi Togo 53b480064d Minor update 2014-09-21 16:23:23 +09:00
Atsushi Togo cec5ab9c6c dynmat_to_fc.py test 2014-09-21 15:52:23 +09:00
Atsushi Togo cbc7f60cbc Update tetrahedron method test 2014-01-06 00:11:44 +09:00
Atsushi Togo 9f26038bb6 Tetrahedron method still under the implemention 2013-12-27 18:55:44 +09:00
Atsushi Togo 6446cb62f5 Group velocity interface implementation 2013-02-22 18:24:47 +09:00
Atsushi Togo 5a0ada6690 Modify the interface of group velocity 2013-02-11 14:56:33 +09:00
Atsushi Togo d06a57c19a Modify the interface of group velocity 2013-02-09 22:50:16 +09:00
Atsushi Togo 4381998114 Update group velocity 2013-01-22 16:50:54 +09:00
Atsushi Togo fa38ced4af Add test directory and a script MgO.py 2013-01-22 14:54:23 +09:00