Nils Wentzell
815e9adee8
Fix in dos_tetra_weights_3d: return array<..> instead of array_view<..>
...
-In triqs version 2.2 array_views no longer own the memory they point to
This means that array variables that are local to a function should always
be returned as arrray and never as an array_view
2019-12-05 16:53:06 -05:00
Alexander Hampel
fae8887f4f
Final small correction to Tutorials.
2019-12-05 11:15:52 -05:00
Alexander Hampel
c591fe351e
Removing examples from source code directories.
2019-12-05 11:14:09 -05:00
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
4b8a284a98
efermi is now read from LOCPROJ if DOSCAR does not contain it yet (e.g., for csc calculations)
2019-11-29 10:33:13 +01:00
Malte Schüler
ce6ff62af4
fixed tests for reading e-fermi from DOSCAR. Clean up of plovasp (prints from bugfixing
2019-11-25 09:53:05 +01:00
Malte Schüler
4fdf238472
E-Fermi is read from DOSCAR not from LOCPROJ
2019-11-25 07:52:40 +01:00
Malte Schüler
6b11183f4d
fixed tests for incorporating kpts
2019-11-21 21:34:37 +01:00
Malte Schüler
7a6450b6fa
implemented multiple ncsf VASP cycles
2019-09-16 10:59:46 +02:00
Malte Schüler
d61b55f0a4
uncompleted work on csc NiO tutorial
2019-07-19 13:33:11 +02:00
Malte Schüler
8f184fc963
tests for plovasp's H(k) and complement. Further work on NiO tutorial
2019-07-12 16:04:10 +02:00
Malte Schüler
90b331c5a8
fixed bug in band selection and output to .pg files. ewindow is not read by vasp_converter anymore.
2019-07-08 10:27:17 +02:00
Malte Schüler
a882ffa575
work in NiO tutorial
2019-07-08 09:55:22 +02:00
Malte Schüler
1eecf80b66
added VaspConverter to reference manual
2019-07-03 13:06:50 +02:00
Malte Schüler
42a729678a
Merge branch 'merge_vasp2dmft' of https://github.com/malte-schueler/dft_tools into merge_vasp2dmft
2019-07-03 12:31:43 +02:00
Malte Schüler
2069d251a0
fixed bug with n_orbitals for H(k)
2019-07-03 11:16:30 +02:00
Malte Schüler
1ea40bbccc
trivial commit for testing
2019-07-03 08:12:18 +02:00
Malte Schüler
1fc15390d6
plovasp: implemented csc for hk format
2019-07-02 14:06:12 +02:00
Malte Schüler
8f5722a98e
changed vasp_converter test such that hdf5 files include proj_or_hk flag
2019-07-02 11:10:08 +02:00
Malte Schüler
2dda711aed
plovasp: fixed some bugs for multiple ions per shell
2019-07-02 11:00:21 +02:00
Malte Schüler
d2263ae3d5
removed corr again from test files for backward compatibility
2019-07-01 11:36:56 +02:00
Malte Schüler
23e15abb66
removed corr and ion_list from shell in h5
2019-07-01 11:34:34 +02:00
Malte Schüler
251e3c16f3
added 'corr' flag to tests of converter
2019-07-01 11:29:00 +02:00
Malte Schüler
e9fd33dffb
plovasp: vasp_converter can now deal with H(k) and uncorrelated shells. Removed correleated shells and irrep from H(k) header.
2019-07-01 10:51:33 +02:00
Malte Schüler
3666518bdf
added corr flag to vasp_converter
2019-06-28 15:14:12 +02:00
Malte Schüler
1dd7552529
plovasp: added documentation and tests
2019-06-28 14:47:15 +02:00
Malte Schüler
29cfe8f711
plovasp: documentation and cleaning
2019-06-27 16:26:22 +02:00
Malte Schüler
96a6891f64
plovasp: first working version of H(k) and complement
2019-06-27 15:21:07 +02:00
Malte Schüler
90de1f3ab6
plovasp: added new input flags. Implemented band selection. Finished implementing corr.
2019-06-27 09:05:04 +02:00
Nils Wentzell
555084f149
Update links in README.md
2019-06-11 17:19:54 +02:00
Nils Wentzell
ff6ff34be8
[doc] Install doc files to share/doc/triqs_dft_tools
2019-04-26 15:08:57 -04:00
Dylan Simon
883111d3a9
[jenkins] update submodule name in docker check
2019-04-26 14:34:54 -04:00
Nils Wentzell
31d6199c90
[doc] Fix github logo
2019-04-26 14:34:20 -04:00
Nils Wentzell
a1ecfd883f
[cmake] Prepare packaging for 2.1.0 release
2019-04-26 14:25:58 -04:00
Nils Wentzell
816bdcb02d
Bump cpp2py version requirement
2019-04-16 17:04:27 -04:00
Nils Wentzell
4f5fb4670b
[doc] Update index.rst page
2019-04-16 17:03:23 -04:00
Manuel
2fb39e7bf2
[doc] ChangeLog update
2019-04-16 16:38:17 -04:00
Manuel
b516978606
[doc] Update ChangeLog
2019-04-16 16:31:14 -04:00
Nils Wentzell
800ef7c0b4
Prepare top-level CMakeLists.txt for triqs@2.1 compatible release
2019-04-16 11:09:27 -04:00
Dylan Simon
203783ceba
[jenkins] try a more robust git push
2019-03-06 11:51:25 -05:00
Nils Wentzell
96c085a69f
[jenkins] Adjust email adressses for jenkins reports
2019-02-21 11:01:22 -05:00
Nils Wentzell
29e650de34
[deb] Remove explicit cpp2py package dependency (deduced from triqs)
2019-01-22 09:47:53 -05:00
Manuel
4bbbcf93f1
[doc] Clean and merge python example scripts
2018-12-13 14:23:00 -05:00
Manuel Zingl
5a8996731d
Merge pull request #101 from TRIQS/vasp-update-2.0
...
VASP interface update
2018-12-12 12:11:14 -05:00
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
Manuel
a8c7569830
change del to with when reading hdf
2018-12-06 17:28:49 -05:00
Manuel
85c8c2b58c
[doc] minor fixes
2018-12-04 16:24:26 -05:00
