Nils Wentzell
e2a1534272
[py3] properly cast strings to float
2020-04-08 17:41:14 -04:00
Nils Wentzell
392c94d4c3
[py3] set is now a builtin type
2020-04-08 17:41:14 -04:00
Nils Wentzell
b1d9229e83
[py3] Use free function next(..) for generator expressions
2020-04-08 17:41:14 -04:00
Nils Wentzell
6d5e04f006
[py3] Use isinstance for proper type checking
2020-04-08 17:41:14 -04:00
Nils Wentzell
484e10ef1f
[py3] Be sure to properly use floor division in various places
2020-04-08 17:41:06 -04:00
Nils Wentzell
2b673f7926
[py3] In Python3 xrange was replaced by range
2020-04-08 16:14:01 -04:00
Nils Wentzell
0598b5f0a4
[py3] In python3 zip is identical to itertools.izip
2020-04-08 16:13:51 -04:00
Nils Wentzell
97d4e0b402
[py3] Run 2to3 -w -n **/*.py **/*.py.in
2020-04-08 16:13:42 -04:00
Markus Aichhorn
8e8ce2b67b
Merge pull request #135 from the-hampel/unstable
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Fixing a bug in the vasp converter for multiple sites per unit cell
2020-04-02 12:49:35 +02:00
Alexander Hampel
d9a8271b4e
updated test h5 file for LNO converter test, because of fixed bug
2020-04-01 12:03:07 -04:00
Alexander Hampel
0e05d0687f
fixed a index bug that produced empty projectors for a unit cells with multiple shells
2020-04-01 11:13:28 -04:00
Alexander Hampel
bf8bfbe59b
Merge branch 'unstable' of github.com:the-hampel/dft_tools into unstable
2020-04-01 11:09:11 -04:00
Alexander Hampel
c92e814211
added missing info for marking equivalent sites
2020-03-27 18:00:32 -04:00
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
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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."
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This reverts commit 6cedb8aaaa
2020-02-17 15:19:30 +01:00
Alexander Hampel
1d0dbf3985
Merge pull request #129 from malte-schueler/merge_vasp2dmft
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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<..>
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-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
