Alexander Hampel
23723bc580
[vasp] change normion default to False
...
In coordination with M. Aichorn and O. Peil we decided to change the
default of the normion to False. This is closed to the behavior of the
other converters w90, elk, and wien2k, which will always orthonormalize
all projectors in a unit cell together (normion=False) and not per ion
site (normion=True). Changed tests accordingly.
2023-07-24 11:30:39 -04:00
Alexander Hampel
c4db7e6867
update documentation to use autosummary
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* remove manual module reference files
* move hdf5 structure reference to guide
* fix various doc strings
* remove very old update_archive python script for triqs 1.2
* refine main documentation.rst file -> better overview
2022-03-02 14:13:12 -05:00
Alexander Hampel
5ac27b8f2e
Update guide on Vasp src changes for converter
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The information on changes for the Vasp converter for CSC calculations in Vasp was not complete (#164 )
2021-02-08 08:04:15 -05:00
Alexander Hampel
a1209f8a53
renamed converters from app_converter.py to app.py
...
* adapted all occurences of the converter script file names including
the doc files
* fixed one failing test: Py_basis_transformation.py
2020-06-23 11:13:00 +02:00
Alexander Hampel
c92e814211
added missing info for marking equivalent sites
2020-03-27 18:00:32 -04:00
Alexander Hampel
25b76e567e
implemented changes requested by @opeil
2020-01-30 14:12:07 -05:00
Alexander Hampel
cf6789fd97
changes to VASP CSC calculations in doc.
2020-01-03 11:01:08 +01:00
Malte Schueler
13252201e3
minor improvments in plovasp documentation
2019-12-20 10:51:58 +01:00
Alexander Hampel
18abc77e33
SVO tutorial finalized, added remarks on VASP version in VASP interface guide, added CSC guide, small typo corrections in other files
2019-12-04 19:19:22 -05:00
Alexander Hampel
e26444201a
Updated reference documentation for PLOVASP classes and functions.
2019-12-04 12:32:00 -05:00
Alexander Hampel
4d50e41135
First part of revamping the VASP interface documentation. Rewrote the interface with VASP guid. Removed the unused doc/vasp/* files. Start for SVO VASP tutorial as ipynb
2019-12-03 19:29:09 -05:00
Malte Schüler
a882ffa575
work in NiO tutorial
2019-07-08 09:55:22 +02:00
Oleg E. Peil
072011133b
docs(plovasp): add various fxies to PLOVasp documentation
2018-12-12 14:18:29 +01:00
Oleg E. Peil
c4028dcbd9
docs(conv_vasp): add reference and link to PLO formalism in VASP
2018-12-12 14:16:54 +01:00
aichhorn
b14e802859
(doc) New structure for the converter tools doc
2018-12-04 12:54:29 -05:00
