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123 Commits

Author SHA1 Message Date
Matteo Giantomassi 16a031ebf9 pymatgen>=2018.6.11 2018-07-14 00:13:54 +02:00
Matteo Giantomassi e4a79b7f38 Try nomkl 2018-06-14 20:37:00 +02:00
Matteo Giantomassi c288346fa6 Mv to pymatgen 2018.6.11, use Abinit v8.8.2 for travis 2018-06-12 14:55:38 +02:00
Matteo Giantomassi bd21357e88 v0.4.1 2018-03-19 23:45:30 +01:00
gmatteo 0c3b2836cf
WIP: New variables (#146) 
New variables
 2018-03-06 15:55:53 +01:00
Matteo Giantomassi 01e3a8e4a7 conda uninstall pymatgen 2017-12-28 16:07:13 +01:00
Matteo Giantomassi 8d7846e8a5 Install nose-exclude 2017-12-28 15:35:24 +01:00
Matteo Giantomassi a6831795ea Massive improvement of docs 2017-12-23 14:47:33 +01:00
Matteo Giantomassi d069348ec5 Move lessons to abitutorials 2017-12-02 23:02:14 +01:00
Matteo Giantomassi b5e48d2fd9 Travis 2017-11-09 22:24:41 +01:00
Matteo Giantomassi 7248c5e364 Fix setup.py 2017-11-09 21:56:18 +01:00
Matteo Giantomassi 3afdba9d9a Fix sphinx issues 2017-11-09 14:56:55 +01:00
Matteo Giantomassi f7e82748ff Distribute manager files 2017-09-24 22:32:59 +02:00
Matteo Giantomassi e3a0044a3f Rename direction with HGH pseudos 2017-07-11 23:52:30 +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 3d598c0ba1 pymatgen>=4.7.2 2017-03-24 23:12:20 +01:00
Matteo Giantomassi a9b60924b9 Preparing release 2017-03-24 21:43:06 +01:00
Matteo Giantomassi 792453eb0c Add matplotlib and seaborn to install_requires (pymatgen already requires matplotlib) 2017-03-11 00:15:22 +01:00
Matteo Giantomassi 286f8c2a7c Try with my pymatgen fork 2017-03-10 21:26:40 +01:00
Matteo Giantomassi fefad889fb Docs Refactoring 2017-03-09 00:17:04 +01:00
Adam J. Stewart 21990b4d3c Ignore OSError during build and installation 2017-03-03 16:00:31 -06:00
Matteo Giantomassi a55eaf1176 Fix py3k issues 2017-03-02 13:14:49 +01:00
Matteo Giantomassi f61d8e5674 Remove mpl3d 2017-03-01 14:53:52 +01:00
Matteo Giantomassi 6000a2bc0a Fix regression in xsf_write_structure 2016-09-09 21:04:37 +02:00
Matteo Giantomassi e764d93388 Add nspden and nspinor to ElectronBands.__init__ 2016-08-21 21:36:43 +02:00
Matteo Giantomassi fb228067bf Add NotebookWriter Mixin 2016-07-29 15:42:28 +02:00
Matteo Giantomassi 5358c5a723 abiopen FILE -nb to open files in notebooks 2016-07-14 22:43:55 +02:00
gmatteo a80a464421 Add tqdm to requirements 2016-06-03 09:51:30 +02:00
gmatteo 95f4484028 abiopen --help now prints the full list of file extensions supported 2016-06-03 07:56:48 +02:00
gmatteo 0aec917a21 Move itest_pseudojo to pseudo_dojo 2016-05-15 14:26:48 +02:00
Michiel van Settn aca5be0382 conflic fixing 2016-05-04 12:24:58 +02:00
Matteo Giantomassi aef42da296 Cosmetic changes 2016-03-15 01:16:41 +01:00
Matteo Giantomassi f776cfde00 anaconda howto 2016-02-13 17:35:19 +01:00
Matteo Giantomassi 0f454bf892 Add orderedset to requirements 2016-01-31 21:31:51 +01:00
Matteo Giantomassi a037a613f9 Add manager for jureca 2016-01-22 18:36:40 +01:00
Michiel van Settn f312c30952 refactring GWwrapper 
i
 2016-01-20 17:45:22 +01:00
Michiel van Settn 7139a89d17 Merge branch 'master' of https://github.com/setten/abipy 2015-09-24 10:52:13 +02:00
setten 442c16bc0f hopefully this will help...... 
we may need to write an interactive script to generate the manager file.
 2015-07-16 13:59:46 +02:00
Yannick Gillet aa647d4868 Remove gspert from setup.py 2015-07-07 14:28:11 +02:00
gmatteo e77da1aac2 Add pigments to requirements 2015-04-13 12:34:08 +02:00
gmatteo 4d188365fe Install BLAS/LAPACK before scipy 2015-04-12 17:38:18 +02:00
gmatteo d21d40b8c6 Install man pages 2015-02-22 00:02:48 +01:00
gmatteo 6d54410da7 Merge branch 'newversion' of https://github.com/yanikou19/abipy into yanikou19-newversion 
Conflicts:
	abipy/lessons/lesson_helper_functions.py
 2015-01-21 22:57:26 +01:00
gmatteo 1778c7faec get_abinit_variables 2015-01-21 22:54:27 +01:00
Yannick Gillet 89ae8839c9 Start working on GaN relaxation 
but doesn't work because of cif file creates small z-component of the two first rprimd vectors

Also moved the variables yml files to proper location
 2015-01-21 18:54:26 +01:00
gmatteo 7cac32d57b Add bands.gplot (based on gnuplot) 2014-12-10 14:14:08 +01:00
gmatteo b677d3a95f Deprecate set_variables, use set_vars 2014-12-09 18:08:00 +01:00
gmatteo 583dc7b7f9 Add init.py 2014-12-04 14:02:34 +01:00
gmatteo 059db88e57 Include ref dirs explicitly 2014-12-04 13:45:44 +01:00
gmatteo 685ce01e14 add ref files with os.walk 2014-12-04 13:28:39 +01:00