LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-09-12 05:38:31 +02:00
Code Issues Releases Wiki Activity
652 Commits 10 Branches 21 Tags 85 MiB
c92e814211
Commit Graph

652 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
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
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
555084f149 Update links in README.md 2019-06-11 17:19:54 +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
Oleg Peil
a304e0ed36 Fixed bugs in converter tests 2018-12-04 12:52:02 -05:00