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Author SHA1 Message Date
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
Oleg Peil
d029aa8e3e Added two tests to check conversion to h5 DFT input 2018-12-04 12:52:02 -05:00
Oleg Peil
04e1e86a4b Added test of input of ion equiv groups 2018-12-04 12:52:02 -05:00
Oleg Peil
14f8b1d9e1 Fixed tests affected by recent changes 2018-12-04 12:52:02 -05:00
Oleg Peil
64605e3267 Fixed VaspConverter to read ion sorts properly 2018-12-04 12:52:02 -05:00
Oleg Peil
19ce8a83e8 Modified check and output of projectors to a pg-file 2018-12-04 12:52:02 -05:00
Oleg Peil
0fa24a28ef Modified ProjectorShell object accordingly 
* Modified ProjectorShell to retrieve dictionary 'ions' from
  the input and construct a list of equivalence classes (ion sorts).
 2018-12-04 12:52:02 -05:00
Oleg Peil
7471691219 Added possibility to specify equivalent groups of ions 
* Added a new input format for the list of ions. It is now possible
  to group ions (like this [1  2]  [5  6]) that are considered
  equivalent in the solver. This has required changing the internal
  variable 'ion_list' to a dictionary 'ions' which can later be
  enhanced by other features (such as specifying ions by element name).
 2018-12-04 12:52:02 -05:00
Dylan Simon
3539ffd336 [jenkins] Add CTEST_OUTPUT_ON_FAILURE=1 2018-11-29 16:01:39 -05:00
Nils Wentzell
e61c3a7851 [jenkins] Adjust CMAKE_PREFIX_PATH after recent triqs update 2018-11-28 14:39:36 -05:00