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
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
Nils Wentzell
bd0f4f64ec
[doc] Update and add website logos
2018-11-01 14:06:59 -04:00
Manuel Zingl
f4ad91f8b4
Merge pull request #105 from gkraberger/test_improvements
...
Test improvements
2018-10-04 15:27:11 -04:00
Manuel
dfa10dffda
[doc] Modifications and corrections
...
* Adapt the AC parts to the new TRIQS/maxent package
* Restructure the explaination on how to run the scripts
* Corrections of many typos and pytriqs occurences.
2018-09-20 00:32:33 -04:00
Gernot J. Kraberger
e1d54ffcc5
[doc] add build/python to sys.path
2018-09-10 10:56:37 +02:00
Gernot J. Kraberger
6ed84c078f
Add option to measure python test coverage
2018-09-06 15:09:30 +02:00