https://github.com/romerogroup/pyprocar

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Revision Author Date Message Commit Date
5a01c23 Fermi surface refactor 01 April 2023, 16:25:08 UTC
443c2d1 bug fix 27 March 2023, 19:38:33 UTC
2ed0561 Updated ebs be able to return scalar gradients of the kpoints grid 26 March 2023, 20:24:58 UTC
58a7711 Created Parser class. all other parsers will go through this to extract ebs,dos,structure,kpath 18 March 2023, 19:24:05 UTC
4287f13 Updated abinit parser 17 March 2023, 19:32:12 UTC
fcc61fa Added pytest foundations 17 March 2023, 15:40:14 UTC
3d2e71d Added method to download development data. This is used for generating docs and testing 17 March 2023, 14:30:00 UTC
58772ba Changed examples to have the same directory pathing as downloaded data 17 March 2023, 03:28:52 UTC
ee772e5 Moved download_examples and and welcome function to utils 17 March 2023, 00:30:08 UTC
57aafed Updated download_example and tested. 16 March 2023, 23:40:01 UTC
d689eef Updated .gitignore and removed .vscode 16 March 2023, 19:47:49 UTC
1ce211a Added compare_bands example and fixed an issue in the qeparser 06 March 2023, 21:09:42 UTC
a782b59 Doc updates 06 March 2023, 15:05:14 UTC
422caf5 Added option to specify band colors in fermi 2d 15 February 2023, 16:26:37 UTC
2b2d5da Added band selection in fermi2d 15 February 2023, 15:05:38 UTC
a57f14c More doc updates 14 February 2023, 16:21:14 UTC
d09858c Added orbital projection to fermi 2d. Also added fermi2d examples 13 February 2023, 01:07:14 UTC
a1a390d Bug fix in Fermi3D 09 February 2023, 16:02:19 UTC
425262f More doc updates. Changes in IO API and add docstrings to parsers 09 February 2023, 12:47:24 UTC
97a82b3 More doc updates. A updated api. Added complete doc to core modules. 06 February 2023, 19:18:27 UTC
42d04d8 More doc changes 05 February 2023, 19:03:21 UTC
d117152 Added new sphinx _build/html to docs 31 January 2023, 14:16:35 UTC
876f4bf Started Siesta Parser 26 January 2023, 12:52:25 UTC
2c112e3 More doc updates 23 January 2023, 14:48:22 UTC
bf7cc27 Added option to download specific example 13 January 2023, 17:07:24 UTC
36f1aa3 Added requirements_docs.txt 10 January 2023, 22:48:36 UTC
b86ef8e Initial dev push 10 January 2023, 18:11:07 UTC
850573c Update scriptFermi3D.py kpoints ebs.kpoints was assigned to bands keywords in the initialization of FermiSurface3D 26 August 2022, 20:00:09 UTC
f867f5e Update scriptBandsplot.py changed positional arguments to keywords for Procar parsing 26 August 2022, 18:21:56 UTC
203953a Update scriptDosplot.py dos_interpolation_factor when initializing VASPXML was set to None, changed interpolation_factor 23 August 2022, 15:49:39 UTC
932eedb Bug fixes in docs 10 August 2022, 18:22:28 UTC
b4ea144 Re-adding sphinx files 10 August 2022, 18:18:28 UTC
1e30f2d Bug fixes 10 August 2022, 16:55:02 UTC
7b561e7 minor changes 09 August 2022, 23:31:12 UTC
b0cafe8 Reverting to 7cdbf46 commit 09 August 2022, 23:21:32 UTC
75140f8 Merge branch 'master' of https://github.com/romerogroup/pyprocar 03 August 2022, 16:32:04 UTC
bc7cd52 middle of documentation 03 August 2022, 16:31:21 UTC
7cdbf46 Switched v1 __init__ to relative imports instead of absolute imports 26 July 2022, 16:54:39 UTC
d36e65f added band reorder function and commented it 14 June 2022, 14:13:48 UTC
a1b2cf1 Added symmertry use for both quantum espresso and vasp for the fermi surface 08 June 2022, 20:09:39 UTC
5a5fa80 Added gdown to install_requires in setup.py 03 June 2022, 19:19:05 UTC
074c19d Experimental: PropertyCalculator. Will be used to calculate derivate and integral properties of bands. 03 June 2022, 19:02:18 UTC
0e2ecee ebs, kpath, defaults 1. added __str__ to kpath 2. removed reorder and interpolate from ebs 3. removed e from edos 01 June 2022, 14:02:09 UTC
100a669 Update .gitignore 01 June 2022, 13:58:07 UTC
ad2e421 Create scriptUnfold.py 01 June 2022, 13:56:23 UTC
fc7cab9 Update .gitignore 01 June 2022, 13:56:19 UTC
6d5450d added download_examples, and fixed string compar 01 June 2022, 12:34:48 UTC
b706034 updated example download 31 May 2022, 19:44:43 UTC
92b618a New Fermi Surface implementation 20 May 2022, 03:27:28 UTC
443a574 added examples to .gitignore 17 May 2022, 16:05:43 UTC
5ee38f9 deleted examples 17 May 2022, 16:01:25 UTC
2c56ce0 Minor bug fixes 15 May 2022, 20:53:13 UTC
f62e0d7 removed old versions of files. If you still need to use an old version look in the v1 module which contains an old version of pyprocar 15 May 2022, 18:24:41 UTC
305b3d6 Made version 1 of pyprocar Mar 9, 2021 -commit 43d7cfc301a5ec446c35943188f29a4e0f3a518a 15 May 2022, 18:21:30 UTC
1aa984a Added typing and more doc strings to various files 15 May 2022, 18:10:29 UTC
5e830c6 Added type hinting to scriptdosplot 15 May 2022, 15:53:52 UTC
e0de952 added some typing in ebs/dos.py 15 May 2022, 15:34:23 UTC
df849c8 Updated FermiSurface Interface, its Object inheritance, and added type hinting 15 May 2022, 03:14:00 UTC
455023a updated todo for individuals 14 May 2022, 04:39:58 UTC
b0084ef added todo list for new pyprocar 14 May 2022, 03:36:40 UTC
c649b39 Updated docs for lobster calcs 07 April 2022, 17:27:07 UTC
f716924 Added new lobster parser for qe 07 April 2022, 17:06:08 UTC
1c7a9f6 Bug fixes 13 March 2022, 05:55:38 UTC
32f98e9 Organized parsers into io folder 11 March 2022, 00:35:36 UTC
49946ef put pyprocar scripts into scripts folder 10 March 2022, 23:44:55 UTC
e4ac465 dosplot and bandsdosplot changes 09 March 2022, 21:14:26 UTC
8d91dc9 qe updated documentation 05 March 2022, 16:41:35 UTC
e1944f2 qe update and bug fixes 05 March 2022, 15:28:14 UTC
1f734c3 unfold bug fixed (bug was in ebs_plot.py) 14 January 2022, 14:38:59 UTC
cacb8c6 temp debug unfold 12 January 2022, 13:57:02 UTC
fcd5ec2 temp commit for debugging unfolding 12 January 2022, 03:52:47 UTC
372e87b Merge pull request #56 from ybw2016v/master match "Reciprocal" in KPOINTS 24 November 2021, 00:09:26 UTC
9585107 Merge branch 'master' of https://github.com/romerogroup/pyprocar 20 October 2021, 21:52:47 UTC
5f96724 added default settings to utils added defaults sepaerated scriptsbandsplot and scriptunfold 20 October 2021, 21:52:44 UTC
ec8afb2 Changed kpoint shifting issue for fermi surface 12 October 2021, 20:27:48 UTC
e839bdf match "Reciprocal" 27 September 2021, 10:18:03 UTC
293bb6e Update __init__.py Uncommented bandgap for use 14 September 2021, 18:07:08 UTC
014500c update procarfile argument 10 September 2021, 16:16:40 UTC
df8b0df checkpoint for band reorder 09 September 2021, 14:30:29 UTC
a10799d added the case of if no kpoints file is provided 08 September 2021, 00:13:08 UTC
fd81947 Added fermi velocity and effective mass projections for fermi surfaces 10 August 2021, 14:19:51 UTC
8e020e3 Update ebs.py 09 July 2021, 13:37:45 UTC
9b40008 modified band ordering 06 July 2021, 16:21:35 UTC
5c4debf temporary update on reordering 28 June 2021, 03:22:45 UTC
79493ba initiated band reordering 27 June 2021, 18:57:57 UTC
b19093a Merge branch 'master' of https://github.com/romerogroup/pyprocar 24 June 2021, 08:23:01 UTC
5ea645d Added rutgers-examples for Rutgers talk 24 June 2021, 08:22:37 UTC
7b1181a debug 1. removed import Surface from surface.py 2. removed import scriptbandsplot1 from __ini__ 20 June 2021, 05:36:34 UTC
edbcc40 created an option to use old implementation 14 June 2021, 22:07:48 UTC
22ab730 Merge branch 'development' 14 June 2021, 22:06:55 UTC
3ef9570 Updated bandplot labels 11 June 2021, 03:31:22 UTC
0ab4d5c Added workshop tutorials in examples directory 11 June 2021, 01:59:18 UTC
b383147 Update isosurface.py 31 May 2021, 20:48:52 UTC
dba08cd included projection or spd with unfolding the bands 28 May 2021, 05:54:00 UTC
a00bc77 minor change in ebs_plot legend 26 May 2021, 23:15:15 UTC
2e3e00b Finds the cross section area of a slice for a single band 24 May 2021, 04:18:29 UTC
863ab1f Added 2 widget sliders for the fermisurface curvature to help filter out extreme values 20 May 2021, 20:21:39 UTC
7dc4082 Removed redundant parameters in fermi3D 20 May 2021, 15:41:21 UTC
39b17bf FermiSurface, added slider widget to change iso surface with a slider 20 May 2021, 15:37:07 UTC
5705962 Merge changes for Fermi surface plotter 06 May 2021, 20:49:52 UTC
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