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2375 Commits

Author SHA1 Message Date
Matteo Giantomassi 62db6244a7 Activate mayavi tests on travis 2017-07-14 13:29:41 +02:00
Matteo Giantomassi a7d9fd088e Add plot_transitions to plot bands with arrows denoting possible IP transitions 2017-07-14 13:22:23 +02:00
Matteo Giantomassi c7f1f4a726 Move to pymatgen/master 2017-07-12 18:25:03 +02:00
Matteo Giantomassi aa851fb3a0 Deactivate run_nonlinear.py if abinit_version < 8.5.2 2017-07-12 16:01:03 +02:00
Matteo Giantomassi cee2448fbb Add method to convert Fortran DEN to NC, disable tests requiring new Abinit version 2017-07-12 14:12:34 +02:00
Matteo Giantomassi e3a0044a3f Rename direction with HGH pseudos 2017-07-11 23:52:30 +02:00
Matteo Giantomassi 5769919286 Fix syntax error 2017-07-11 22:45:00 +02:00
Matteo Giantomassi cd88a2ec16 Fix import 2017-07-11 22:32:09 +02:00
Matteo Giantomassi c3b93c30bf Add notebook with widget examples 2017-07-11 22:23:18 +02:00
Matteo Giantomassi e2ed6db81c Add tests 2017-07-11 13:56:04 +02:00
Matteo Giantomassi 6cf681b510 Import df_widgets 2017-07-11 00:51:47 +02:00
Matteo Giantomassi 7257f92fba Preliminary version of abimovie.py 2017-07-10 23:02:03 +02:00
Matteo Giantomassi b238e5cecf Cleanup 2017-07-05 23:16:03 +02:00
Matteo Giantomassi 5bcbd651a9 Redirect jupyter stdout/stderr to tmpfile instead of devnull 2017-07-05 22:56:46 +02:00
Matteo Giantomassi 93cc97be80 Docs and tests 2017-07-04 17:34:59 +02:00
Matteo Giantomassi b22a7f3405 Save work 2017-07-03 17:05:06 +02:00
Matteo Giantomassi 63895584a4 Add ebands.plot_scatter3d 2017-07-03 11:41:39 +02:00
Matteo Giantomassi d2f9b6ac16 Add HGH pseudos to be able to construct AbinitInput without pseudos 2017-06-30 11:44:37 +02:00
Matteo Giantomassi d2d5ce65e7 Make AbinitOutputFile work with incomplete output 2017-06-29 15:59:45 +02:00
Matteo Giantomassi 1c98a93dad Implement to_string, _repr_html_, add --plot option to abicomp attr 2017-06-28 21:39:09 +02:00
Matteo Giantomassi 7c8a7e23ea Add scripts_howto 2017-06-27 23:29:04 +02:00
Matteo Giantomassi 2bbd251809 Add new options to abistruct 2017-06-27 14:45:02 +02:00
Matteo Giantomassi 9438dd4420 Fix possible bug in _auto_klabels 2017-06-26 10:27:09 +02:00
Matteo Giantomassi 2dd15b761f Add example for non-linear optical properties 2017-06-22 12:42:08 +02:00
Matteo Giantomassi 29f6c7e5b4 Add kstar, interpolate, irefine commands to abistruct.py 2017-06-22 11:23:36 +02:00
Matteo Giantomassi cea4b25584 Fix minor bug in abidoc 2017-06-17 11:55:41 +02:00
Matteo Giantomassi 094a9fb432 Add abistrucy.py mp_dp option to generate phase-diagrams 2017-06-17 11:09:43 +02:00
Matteo Giantomassi 1eb6ba0478 Pass mpi_procs to ddb.anaget methods 2017-06-15 22:56:06 +02:00
Matteo Giantomassi f87aec7b0b Add _repr_html_ methods to input objects 2017-06-15 13:15:21 +02:00
Matteo Giantomassi b63c209c36 Import yaml variables from Abinit 8.4.2 2017-06-13 10:17:06 +02:00
Matteo Giantomassi 274db5135f Activate new tests 2017-06-13 09:52:57 +02:00
Matteo Giantomassi 2d4f38eecd Increase coverage 2017-06-13 07:52:49 +02:00
Matteo Giantomassi c077215049 Code refactoring 2017-06-12 21:25:50 +02:00
Matteo Giantomassi e431a517d1 New options in abicompy and abistruct scripts 2017-06-12 18:44:29 +02:00
Matteo Giantomassi be15efb7b6 New cli options 2017-06-09 23:20:10 +02:00
Matteo Giantomassi 33ba70fef9 Add abistruct.py mpd_match and mpd_search to get structures from mp database 2017-06-08 23:14:39 +02:00
Matteo Giantomassi 07ca3206b4 Improve docs 2017-06-08 12:21:05 +02:00
Matteo Giantomassi 7bce001493 Add X-ray diffraction plot: abistruct.py xrd FILE 2017-06-08 10:01:57 +02:00
Matteo Giantomassi 09d2468820 New command-line options 2017-06-07 22:48:11 +02:00
Matteo Giantomassi a597ff05af Add script to generate input files 2017-06-02 11:24:41 +02:00
Matteo Giantomassi eff7f2cb45 Add Sigres.to_dataframe 2017-05-07 19:59:51 +02:00
Matteo Giantomassi da4b3401b1 Add __add__ operator for ElectronBands and PhononBands 2017-05-06 13:24:25 +02:00
Matteo Giantomassi 10ada41403 docstrings 2017-05-03 20:44:23 +02:00
Matteo Giantomassi 5799c22e07 Improve notebooks 2017-05-03 20:05:14 +02:00
Matteo Giantomassi 15274ac11a Fix bug in skw in systems without spatial inversion 2017-05-02 19:12:28 +02:00
Matteo Giantomassi 28573d0e2c Remove Interpol3D 2017-05-02 19:04:21 +02:00
Matteo Giantomassi a9f7efdd0b Add GRUNS.nc file 2017-05-01 23:26:38 +02:00
Matteo Giantomassi b49bf9b92e Add GrunsNcFile 2017-05-01 16:24:22 +02:00
Matteo Giantomassi 989f2f9f35 Add plot_scr_matrix.py 2017-04-30 17:42:41 +02:00
Matteo Giantomassi 0ec0489a01 Add example for SCR.nc file 2017-04-29 15:52:45 +02:00