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596 Commits

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Author SHA1 Message Date
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
Malte Schüler
1fc15390d6 plovasp: implemented csc for hk format 2019-07-02 14:06:12 +02:00
Malte Schüler
8f5722a98e changed vasp_converter test such that hdf5 files include proj_or_hk flag 2019-07-02 11:10:08 +02:00
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
Nils Wentzell
555084f149 Update links in README.md 2019-06-11 17:19:54 +02:00
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