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Commit Graph

603 Commits

Author SHA1 Message Date
Markus Aichhorn
e382b0a357
Merge pull request #134 from the-hampel/2.2.x
fixed a slicing bug for the calculation of the target density of the VASP converter
2020-03-31 14:56:17 +02:00
Alexander Hampel
a56872c277 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. 2020-03-27 17:50:50 -04:00
Nils Wentzell
7d1b16136f [cmake] Bump version number to 2.2.1 2020-03-23 17:14:13 -04:00
Nils Wentzell
750651283f Add section on Anaconda packages to install page, Update Changelog for 2.2.1 2020-03-23 17:14:07 -04:00
Nils Wentzell
4a2ee146aa Add top-level LICENSE.txt, a copy of GPLv3 and a list of Authors 2020-03-23 16:51:21 -04:00
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
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
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
Manuel
f0f998616e wien2k_converter: read up or dn pmat and oubwin file if SO=1 2019-06-26 14:19:18 -04:00
Manuel
7946e548a2 Fix SO/SP in reading pmat and oubwin files 2019-06-14 11:18:58 -04:00
Manuel
5bb1d34459 SO/SP error in reading pmat and oubwin files 2019-06-14 11:08:12 -04:00
aichhorn
10e0143413 make total_density in calc_mu a real number 2019-06-13 16:06:00 +02:00
aichhorn
ba47c6a206 remove some bugs in the SrVO3 tutorial 2019-06-11 17:41:43 +02:00
aichhorn
d70b74831a Merge branch 'unstable' of https://github.com/TRIQS/dft_tools into unstable 2019-06-11 17:22:50 +02:00
aichhorn
06273aff93 remove old reference to path_to_triqs from install.rst 2019-06-11 17:21:51 +02:00
Nils Wentzell
fdc34c4d06 Update links in README.md 2019-06-11 17:19:27 +02:00
Manuel
64d9215dd0 Bring install.rst in line with other applications 2019-05-16 18:20:18 -04:00
Manuel Zingl
2fea75133b
Merge pull request #114 from egcpvanloon/patch-1
Update install.rst: add missing cmake command
2019-05-16 18:13:36 -04:00
egcpvanloon
ac33d05faf
Update install.rst: add missing cmake command 2019-05-06 14:28:29 +02:00
Dylan Simon
876f1a27f2 [jenkins] Rename docker repo to packaging 2019-04-29 14:39:39 -04:00
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
Manuel
e8303aea2a Fix include in converter test 2018-12-04 12:59:02 -05:00
Manuel
d8488efd98 [doc] Remove todos in doc 2018-12-04 12:54:29 -05:00
aichhorn
b14e802859 (doc) New structure for the converter tools doc 2018-12-04 12:54:29 -05:00
aichhorn
10018c6aa6 first version of the SrVO3 tutorial / Wien2k version 2018-12-04 12:54:29 -05:00
aichhorn
9cf4521fec new structure for doc 2018-12-04 12:54:29 -05:00
Oleg E. Peil
ef9919c0f6 docs (plovasp): small fixes in PLOVasp docs 2018-12-04 12:54:29 -05:00
Oleg E. Peil
9081ce634c docs (conversion): update VASP-conversion documentation 2018-12-04 12:54:29 -05:00
Oleg E. Peil
c2dfc3fb6c fix (plovasp tests): remove pytriqs... prefix from imports 2018-12-04 12:54:29 -05:00