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188 Commits

Author SHA1 Message Date
gmatteo e46c7acfc9 Add use_becs args to phbands.plot_lt_character 2021-03-31 01:16:31 +02:00
gmatteo 2ad5a6ecb0 Fix other minor issues 2021-03-10 22:36:09 +01:00
gmatteo 0f43401515 All tests OK with py3.9 2021-03-08 16:01:26 +01:00
gmatteo 4316c59529 Use abinit from conda-forge 2020-06-05 22:45:18 +02:00
gmatteo 6d1c703b99 Use sys.argv instead of __file__ in flow examples 2019-12-15 02:43:41 +01:00
gmatteo 1fc2db24e8 Minor changes in format and default values 2019-11-13 02:06:27 +01:00
gmatteo 4e06e8fd2f Made DDbFile MSONable 2019-10-31 20:56:06 +01:00
gmatteo 7232f3a8b1 Refactoring effmass API 2019-10-26 15:37:43 +02:00
gmatteo 57dab9c1e9 Add OSx to travis matrix 2019-10-24 17:09:15 +02:00
gmatteo 4746e37d29 Use two conda envs for abinit and abipy 2019-10-21 13:04:11 +02:00
gmatteo 4a801746be coverage 2019-10-19 01:06:38 +02:00
gmatteo 5ae901f334 Remove releases 2019-10-17 21:44:54 +02:00
gmatteo 08e155eb99 Reintegrate phonon_conv_flow 2019-10-17 20:33:16 +02:00
gmatteo 19483a0d2e update matrix 2019-10-17 01:05:07 +02:00
gmatteo 824e6a0c12 Remove matsci, use conda-forge 2019-10-17 00:41:54 +02:00
gmatteo 5425a402d9 Minor fixes in travis 2019-10-15 14:25:04 +02:00
gmatteo b2ea35bee7 Unpin sphinx, use my pymatgen/workflow_refactoring branch for tests 2019-10-15 14:09:40 +02:00
gmatteo fdf268b09e Travis 2019-10-15 04:39:56 +02:00
gmatteo e01c8a8f50 Replace py2 constructs with py3k 2019-10-13 03:21:14 +02:00
Matteo Giantomassi 98f63f7521 Fix import error, disable py2.7@travis 2019-02-11 23:53:15 +01:00
Matteo Giantomassi 7431debd46 Use Abinit 8.10.0 for travis 2018-10-21 23:38:17 +02:00
Matteo Giantomassi aa9c639a82 Try with --upgrade-strategy=eager 2018-09-22 18:10:25 +02:00
Matteo Giantomassi de42ca2779 Disable cache 2018-09-22 17:23:31 +02:00
Matteo Giantomassi 2520da0a5b Update coverage 2018-09-22 17:03:53 +02:00
Matteo Giantomassi 4ed1a30408 Doc 2018-09-18 00:20:01 +02:00
Matteo Giantomassi b813c6743a Add refs 2018-08-21 23:28:58 +02:00
Matteo Giantomassi 36a515bd9d Code cleanup 2018-08-13 15:40:46 +02:00
gmatteo 0a85fb5c94
New interface with Elastic/Piezoelectric tensors (#167) 
* 3 phonon interpolation QHA

* factory and inputs for new dfpt workflow

* new elastic module

* fix elastic module

* update naming

* piezo does not need transpose

* anaget_elastic

* ElasticData API + fix bug in ddb parser if file has not been produced by mrgddb

* DDB: add support for D1, D3

* Use kptopt for strain inputs

* Test of (i,j) and (j, i) if select=all

* change elastic API and update DDB test file

* fix has_at_least_one_atomic_perturbation

* Add DdbRobot.find_duplicated_entries

* Use elastflag 3 instead of 5

* Mv ElasticComplianceTensor to abiflows

* Encaspulate logic used to run AnaddbTask

* Move ElasticWork to dfpt_works

* Travis

* Store ddb.stress in Gpa

* Fix travis.yml

* Fix travis

* Regenerate dfpt_from_gsinput_strain.json

* Travis again

* anaget_emacro_and_becs now return DielectricTensor object

* Replace old tensor objects with pmg tensors

* Use pmg Tensor for anaddbnc.emacro

* finite difference gruneisen

* use amu_symbol

* Add abistruct keq command to check whether two k-points are symmetry equivalent

* Remove gp_qha from travis

* Use colormap in plot_gruns_scatter by default
 2018-08-10 15:35:03 +02:00
Matteo Giantomassi 0a6a904ad4 Document how to solve inconsistent deps with conda 2018-07-23 17:30:43 +02:00
Matteo Giantomassi 713e059e49 Last try for OsX 2018-07-23 15:43:13 +02:00
Matteo Giantomassi 184e78ee61 Remove rvm get head 2018-07-23 15:09:06 +02:00
Matteo Giantomassi b226641062 Remove ulimit 2018-07-23 14:43:33 +02:00
Matteo Giantomassi c68d759855 Add conda-bases osx builder without unitests 2018-07-23 14:14:15 +02:00
Matteo Giantomassi edc33b2e50 Merge branch 'develop' of https://github.com/abinit/abipy into develop 
* 'develop' of https://github.com/abinit/abipy:
  ABIWAN.nc file (#159)
 2018-07-20 00:04:24 +02:00
gmatteo 65ab88b356
ABIWAN.nc file (#159) 
* abiopen file.wout

* Code cleanup

* Make Codacity happy

* abiwan

* Saving work

* Add AbiWanRobot

* Add win.py

* Add --format option to abistruct kpath

* Add with_points_along_path method

* Add examples to gallery

* Add IrredZone.from_ngkpt and from_kppa

* Add option to interpolate IBZ

* More plot methods for ArpesPlotter

* sort points by cumulative length in find_points_along_path

* Minor changes

* Add knames option

* Add with_gaps option to ebands.plot

* Remove (deprecated) dos argument in EbandsPlotter.add_ebands

* Code cleanup

* Add points and ax.title to band structure plot if with_gaps

* Propagate with_gaps option to other plotting methods

* Add refs files

* Fix portability issue

* Fix typo

* Make codacity happy
 2018-07-19 23:43:17 +02:00
Matteo Giantomassi 9576e1896d Add bibtex entries 2018-07-18 15:19:20 +02:00
Matteo Giantomassi a08d1d0732 Minor changes 2018-07-14 00:10:00 +02:00
Matteo Giantomassi 61bb056cf0 Minor changes 2018-07-13 00:13:16 +02:00
Matteo Giantomassi 1d38e1c99d Use 1 OMP thread 2018-07-12 23:37:28 +02:00
Matteo Giantomassi 7c02aa10aa Deactivate pytest if py3.6 with pip 2018-07-12 23:07:22 +02:00
Matteo Giantomassi 8b09d926e1 Increase stack size 2018-07-12 21:44:53 +02:00
Matteo Giantomassi bb5db1fa2d Use py3.6 to build docs 2018-07-08 18:41:50 +02:00
Matteo Giantomassi f888eecbaa Decrease verbosity 2018-07-07 23:25:23 +02:00
Matteo Giantomassi a06ab0f5dc Use xenial 2018-07-07 19:32:47 +02:00
Matteo Giantomassi 830df81811 Try py3.8 2018-07-07 18:14:27 +02:00
Matteo Giantomassi 047a028669 Add set_ax_xylabels to avoid boilerplate code if exchange_xy 2018-07-07 15:51:33 +02:00
Matteo Giantomassi d046c1b0d3 Add pip3.6 to travis matrix 2018-07-07 15:15:17 +02:00
Matteo Giantomassi dafe650f36 Add latex labels 2018-07-07 14:28:32 +02:00
Matteo Giantomassi bc229b3a1b Disable 3.7 for the time being 2018-07-07 03:04:40 +02:00
Matteo Giantomassi e7331eece3 Fix travis.yml 2018-07-07 02:58:34 +02:00