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2349 Commits

Author SHA1 Message Date
Matteo Giantomassi dacadefc22 Add fontsize arg, shadow=True by default, functions for jupyter notebooks 2017-12-14 11:28:38 +01:00
Matteo Giantomassi bd15204303 Fix import errors after synch with last pymatgen 2017-12-13 13:19:50 +01:00
Matteo Giantomassi cf2bf85cd1 Synch with last pymatgen 2017-12-13 12:26:17 +01:00
Matteo Giantomassi e0e3efa0a7 Add flowtk.gs_works and dfpt_works 2017-12-13 01:10:02 +01:00
Matteo Giantomassi e9f98f7c9c Add example for EOS and convergence wrt nkpt and tsmear 2017-12-12 23:16:33 +01:00
Matteo Giantomassi fd89b3762b Fix regressions 2017-12-11 19:12:07 +01:00
Matteo Giantomassi c7c0301f16 Finalize Robot Base class, ncfiles --> abifiles 2017-12-11 18:35:54 +01:00
Matteo Giantomassi 05c4c136e0 Improve coverage 2017-12-11 16:01:32 +01:00
Matteo Giantomassi 0ccf0b4b90 Fix wrong call 2017-12-11 14:30:18 +01:00
Matteo Giantomassi a19822db95 More examples. hist.combiplot, AboRobot, fix possible bug in SIGRES dataframes 2017-12-11 13:33:27 +01:00
Matteo Giantomassi 4499ce9a65 Builds docs and run coveralls with py3.6 2017-12-08 21:29:51 +01:00
Matteo Giantomassi f0908344a9 Improve docs 2017-12-08 20:41:51 +01:00
guido 880b330f1b Merge remote-tracking branch 'upstream/develop' into develop 2017-12-07 00:31:12 +01:00
guido 6e3eccecf5 fix tests 2017-12-07 00:31:05 +01:00
Matteo Giantomassi c0566e8453 Add --task-class option to abirun.py robot 2017-12-06 12:25:17 +01:00
Matteo Giantomassi 1fae93c93c Cleanup 2017-12-04 19:26:26 +01:00
Matteo Giantomassi c74e6cd652 docs 2017-12-04 14:58:10 +01:00
Matteo Giantomassi 31d54e2616 Add __doc__ for flowtk.flow_main 2017-12-04 02:29:48 +01:00
Matteo Giantomassi e2a5bc0b9a Interface flow examples with sphinx-gallery 2017-12-04 00:19:34 +01:00
Matteo Giantomassi f4354c2643 Mv data/runs examples/flows 2017-12-03 18:38:12 +01:00
Matteo Giantomassi 95851da605 Remove data/integration_tests 2017-12-03 17:28:15 +01:00
Matteo Giantomassi d55026691a Move notebooks to abitutorials 2017-12-03 00:26:29 +01:00
Matteo Giantomassi d069348ec5 Move lessons to abitutorials 2017-12-02 23:02:14 +01:00
Matteo Giantomassi 515cae639f Add abivalidate_flow 2017-12-02 17:20:55 +01:00
Matteo Giantomassi c684f69a11 Minor changes 2017-12-02 10:55:59 +01:00
Matteo Giantomassi 3887ea274a Add HistFile.to_xdatcar to facilitate integration with post-processing tools. 2017-12-01 22:16:22 +01:00
Matteo Giantomassi 2da9e3a725 Add abirun.py clone_task 2017-12-01 00:17:40 +01:00
Matteo Giantomassi 89645d377a Add output parser for abinit dimensions 2017-11-30 12:01:28 +01:00
Matteo Giantomassi a6c1143771 Add max_nlaunch option to rapifire 2017-11-26 21:09:16 +01:00
Matteo Giantomassi e381330de7 Rewrite run_phonons.py with PhononWork.from_scf_task 2017-11-25 14:18:46 +01:00
gmatteo 436c926303
Merge pull request #135 from gpetretto/develop 
tests
 2017-11-21 18:26:04 +01:00
guido e2eb3042d6 tests 2017-11-21 17:31:20 +01:00
gmatteo b6597dabe2
Merge pull request #134 from gpetretto/develop 
bader charges and updates for phonons
 2017-11-21 16:07:40 +01:00
guido e4325ccdf6 fix .travis.yaml 2017-11-21 14:42:39 +01:00
guido 9f2cc0bfa2 add core density file for testing. From pseudo-dojo PBE v0.4 2017-11-21 13:10:53 +01:00
guido 90fa2caa96 updates to calculate bader charges with core densities + tests 2017-11-21 12:43:29 +01:00
guido 1d256c79e1 fix conversions and internal_energy 2017-11-21 12:40:54 +01:00
gmatteo cdcbffa1d0 Update hmem manager 2017-11-12 23:04:05 +01:00
gmatteo 6bae67efd6 Add dragon1 manager 2017-11-12 22:20:39 +01:00
gmatteo faf4f11b05 Add hercules manager (issue due to SIGILL signal) 2017-11-12 17:53:57 +01:00
gmatteo e62440fa85 Update vega manager 2017-11-12 17:52:43 +01:00
gmatteo afd53e1a47 Update manneback manager 2017-11-12 15:17:22 +01:00
gmatteo ff0e1ae987 Update nic4 manager with modules from abiconfig 2017-11-12 15:09:22 +01:00
Matteo Giantomassi (matteo.giantomassi@uclouvain.be) 9005bdd4e5 Update lemaitre2 manager with abiconfig settings 2017-11-12 14:45:52 +01:00
Matteo Giantomassi 79e07a2ca4 Fix tests, activate test_dte_from_gsinput 2017-11-12 13:42:53 +01:00
Matteo Giantomassi d251a49147 Add abirun hist|cycles|tricky commands and HistRobot 2017-11-11 18:55:48 +01:00
Matteo Giantomassi feb712a30e Remove scripts from coverage (tested but coveralls does not see them) 2017-11-10 20:51:23 +01:00
Matteo Giantomassi 2e7e10b48c Don't pin hdf4 on travis 2017-11-10 16:49:10 +01:00
Matteo Giantomassi e895f43608 Debugging travis 2017-11-10 13:36:06 +01:00
Matteo Giantomassi 3443e0d54d Try travis with abinit=8.6.1 2017-11-10 13:20:55 +01:00