Alexander Hampel
8b84af8d25
Merge branch 'unstable' of github.com:the-hampel/dft_tools into unstable
2020-03-27 17:47:07 -04:00
Alexander Hampel
e84406b7cf
added missing info for marking equivalent sites
2020-03-27 17:46:36 -04:00
Alexander Hampel
a4020297b1
fixed a slicing bug for the calculation of the target density in the VASP converter, which selected 1 band less in the correlated window than required.
2020-03-24 12:50:09 -04:00
Nils Wentzell
321bf87e8a
[doc] Fix crosslinking with triqs and cthyb website
2020-03-23 17:10:45 -04:00
Nils Wentzell
490bdd92af
Minor changelog corrections
2020-03-23 17:05:07 -04:00
Nils Wentzell
4ae585ac8b
Add section on Anaconda packages to install page, Update Changelog for 2.2.1
2020-03-23 17:00:36 -04:00
Nils Wentzell
afa9acb957
Merge pull request #133 from Wentzell/PR_LICENSE_FILE
...
Add License and Authors file
2020-03-23 16:41:08 -04:00
Nils Wentzell
8f663edee6
Add Hermann Schnait to dft_tools Authors
2020-03-23 16:12:11 -04:00
Nils Wentzell
6c814ab967
Minor spellfix in Authors list
2020-03-23 16:11:57 -04:00
Nils Wentzell
ec332a2195
Add Alexander Hampel and Malte Schueler as Authors
2020-03-23 16:10:15 -04:00
Nils Wentzell
9fb3d3dc82
Add top-level LICENSE.txt, a copy of GPLv3 and a list of Authors
2020-03-23 16:05:38 -04:00
Nils Wentzell
64f4cd2d60
[jenkins] Specify FC=gfortran-9 consistently with app4triqs
2020-03-10 15:22:09 -04:00
Alexander Hampel
8c574f9abd
added missing info for marking equivalent sites
2020-02-20 09:31:29 -05:00
aichhorn
568e74464f
updated README.txt
2020-02-18 16:50:52 +01:00
aichhorn
1f2c0d3230
Updated ChangeLog.md
2020-02-18 16:30:03 +01:00
aichhorn
b647762349
Merge branch 'merge_vasp2dmft' into unstable
2020-02-17 15:19:58 +01:00
aichhorn
17592fe769
Revert "Extended the documentation for the VASP interface, with more precise statements about the actual implementation."
...
This reverts commit 6cedb8aaaa
2020-02-17 15:19:30 +01:00
Alexander Hampel
1d0dbf3985
Merge pull request #129 from malte-schueler/merge_vasp2dmft
...
Merge vasp2dmft
2020-02-14 15:56:19 -05:00
Dylan Simon
8784480829
[jenkins] osx-gcc: switch to gcc 9
2020-02-11 17:00:50 -05:00
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
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
Alexander Hampel
6cedb8aaaa
Extended the documentation for the VASP interface, with more precise statements about the actual implementation.
2019-11-05 11:40:23 -05:00
Nils Wentzell
762435cf0b
Add github issue templates for bug and feature request
2019-10-16 10:01:16 -04:00
Manuel Zingl
ef74ea30b8
Update Changelog
2019-10-15 10:06:35 -04:00
Nils Wentzell
9bca12d1ea
[jenkins] Synchronize Jenkinsfile with app4triqs
2019-10-10 13:46:39 -04:00
Malte Schüler
7a6450b6fa
implemented multiple ncsf VASP cycles
2019-09-16 10:59:46 +02:00
Manuel
2d491050cc
[doc] Make doc around .indmftpr clear (issue #122 )
2019-08-26 13:19:14 -04:00
Manuel
9839dcdf9e
Make mu and total density real
2019-08-15 13:12:12 -04:00
Markus Aichhorn
6111461b64
Merge pull request #118 from malte-schueler/merge_vasp2dmft
...
Merge vasp2dmft functionalities into plovasp
2019-07-19 14:26:05 +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
Nils Wentzell
1ececb7a4b
[cmake] Bump Version number and triqs requirement to 2.2.0
2019-07-02 10:54:38 -04:00
Nils Wentzell
3807534ef8
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
2019-07-02 10:49:35 -04:00
