scnc
/
abipy
mirror of https://github.com/abinit/abipy.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
2,617 Commits 8 Branches 18 Tags 453 MiB
Commit Graph

2617 Commits

Author SHA1 Message Date
guido 65c24c1e72 Merge remote-tracking branch 'upstream/develop' into qha 2018-07-26 22:53:36 +02:00
guido 265adedb69 new elastic module 2018-07-26 22:35:36 +02:00
guido 9c56b05867 factory and inputs for new dfpt workflow 2018-07-26 22:34:42 +02:00
Matteo Giantomassi f6f4eeea97 Merge branch 'develop' of https://github.com/abinit/abipy into develop 
* 'develop' of https://github.com/abinit/abipy:
  Insert one sentence to explain why conda install --file ./requirements-optional.txt is suggested. (#161)
 2018-07-26 14:34:14 +02:00
gonzex ee61d8e7ed Insert one sentence to explain why conda install --file ./requirements-optional.txt is suggested. (#161) 2018-07-26 13:53:43 +02:00
Matteo Giantomassi 1e020ac264 cosmetic changes 2018-07-26 01:31:35 +02:00
Matteo Giantomassi 417b6a348d Add plot_eph_from_mp.py 2018-07-25 23:52:53 +02:00
Henrique Miranda c111f56be5 New plotting options in sigeph (#160) 
* Added two options to anaget_phbst_and_phdos_files: 1. qppa to choose the qmesh to evaluate the DOS based on points per reciprocal atom. 2. line_density to choose the density of qpoints along the high-symmetry path.

* Moved the two additional options for phonon bandstructure and dos calculations one level lower: inside AnaddbInput.phbands_and_dos so it can be used from other places.

* Added dossmear when using qpra

* Fixed typo in sigeph leading to the imaginary part being added to the real part.

* Added optinal argument to AnaddbInput and anaget in ddb to perform spell check.

* Handle the 0K limit for the thermodynamic quantities.

* Added functions to plot linewidth density of states and scatter plot of linewidth.

* Propagate function and reim options to the SigePhRobot.

* Interpolate the lifetimes to a kmesh.

* Pass a function to apply to the lifetimes before plotting.

* New recipe to plot band-structure and lifetimes side-by-side.

* Added option to slect band indexes to interpolate in ebands. Fixed band range in plot_qpbands_ibzt in SigEph.

* Map the calculated self-energies to a band block before SKW interpolation.

* Added params method in OutNcFile class.

* Default for markersize in lifetimes plot and possibility to change it.

* Propagate exchange_xy to the labels of plot_lws_vs_e0 in ElectronBands.

* Address the code review by MG and fix bug in get_linewidth_dos.
 2018-07-25 15:47:33 +02:00
Matteo Giantomassi ff0721199a Fix gridplot unit test 2018-07-25 11:05:20 +02:00
Matteo Giantomassi defecb836b Finalize max_phfreq option 2018-07-25 09:44:20 +02:00
gonze 205c69adbe Complete instruction to follow when inconsistent dependencies. 2018-07-25 06:35:39 +02:00
gonze 363c651493 Merge remote-tracking branch 'remotes/origin/develop' into develop 2018-07-25 06:32:56 +02:00
Matteo Giantomassi 293581e6d7 Change colors, add zorder 2018-07-25 00:07:02 +02:00
Matteo Giantomassi 4b9b3d0f75 Add max_phfreq kwarg to ElectronBands.plot 2018-07-24 23:18:59 +02:00
Matteo Giantomassi da95893610 Back to previous version with lw=2 and s=70 2018-07-24 21:23:55 +02:00
Matteo Giantomassi a6ffb342fa Don't select the first k-point for HOMO/LUMO if multiple occurences of same kpt 2018-07-24 18:36:50 +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
gonze eafdfc2815 Merge branch 'develop' of https://github.com/abinit/abipy into develop 2018-07-23 06:38:10 +02:00
gonze 5f31e99f43 Typo 2018-07-23 06:37:56 +02:00
guido ac8ede02cd 3 phonon interpolation QHA 2018-07-22 17:23:25 +02:00
Matteo Giantomassi 41ff106ae0 Remove PrettyTable 2018-07-20 11:20:49 +02:00
Matteo Giantomassi 27984972c9 >=2018.7.15 2018-07-20 00:24:40 +02:00
Matteo Giantomassi f6d5bd7ff6 Require pmg 2018.7.17 2018-07-20 00:06:43 +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 ae0a4a6c38 Require pymatgen 2018.7.15 2018-07-17 23:16:52 +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 dfaa91b6a3 Disable pytest workers 2018-07-12 20:41:37 +02:00
Matteo Giantomassi 97ed8231dd Decleare yield_figs as abstract method of NotebookWriter mixin 2018-07-12 20:06:02 +02:00
Matteo Giantomassi 39efefa89d AbinitOutput.__str__ now prints dataframe with dims 2018-07-10 16:26:24 +02:00
Matteo Giantomassi bb5db1fa2d Use py3.6 to build docs 2018-07-08 18:41:50 +02:00
Matteo Giantomassi 0b77dd4752 Exclude run_eos.py if py2.7 2018-07-08 14:56:26 +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 32248bd992 Reintroduce authors 2018-07-07 03:28:59 +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