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Author SHA1 Message Date
Gernot J. Kraberger
a63169e45f SumkDFT: check the supplied gf for every shell 
in analyse_block_structure_from_gf and
analyse_deg_shells
 2018-03-01 16:09:24 +01:00
Gernot J. Kraberger
318c5a36e7 SumkDFT: adapt symm_deg_gf to work with the new deg_shells 2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
69aa894586 analyze_block_structure_from_gf test 2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
25218746f4 SumkDFT: analyse_block_structure_from_gf 2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
8ebb0c3c29 BlockStructure: finally make the test work 2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
a8d86fd198 BlockStructure: fix bug with bool comparison 2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
3dbc360173 BlockStructure: update test 2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
7e82b3eee5 BlockStructure: add deg_shells in str function 2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
c1daf2f789 BlockStructure: show warnings only when above threshold 2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
ad2ee87bc7 add deg_shells to block_structure 2018-02-28 14:24:29 +01:00
Nils Wentzell
7599336e55 Fixed a bug in reading scale from POSCAR in PLOVasp 2018-02-23 10:30:16 +01:00
Nils Wentzell
78000328f1 [Tests] Remove spaces for string comparison due to different Osx Output format 2018-02-23 10:27:20 +01:00
Nils Wentzell
9731668cae Fix #84 updating test ref file after bugfix 974aa08 2018-02-23 10:27:10 +01:00
Dylan Simon
1a4f161ea4 [jenkins] Add email alerts on failure 2018-02-22 17:48:32 -05:00
Dylan Simon
0a84f48e43 [jenkins] Build PRs against upstream target branch 
cleanup unused image tags; may want to switch away from Dockerfile to an
explicit container run at some point.
 2018-02-22 14:16:45 -05:00
Nils Wentzell
4dc6aa513b [Tests] Remove spaces for string comparison due to different Osx Output format 2018-02-22 12:02:22 +01:00
Dylan Simon
d7df10d95d [jenkins] add osx builds using triqs zip artifact 2018-02-14 17:50:41 -05:00
Nils Wentzell
586958eea9 Fixing install of python files after cmake changes 2018-02-14 16:22:11 -05:00
Nils Wentzell
0f704272f0
Merge pull request #85 from TRIQS/jenkins 
Fix use of numpy.full on older numpy
 2018-02-14 09:48:37 -05:00
Dylan Simon
91ce2eef4b Fix use of numpy.full on older numpy 
Was failing test srvo3_transp on centos:
  File "/home/build/dft_tools/python/sumk_dft_tools.py", line 947, in <dictcomp>
    for direction in self.directions}
AttributeError: 'module' object has no attribute 'full'
 2018-02-13 15:42:09 -05:00
Dylan Simon
64a45510c8 [jenkins] add triqs-docker-based linux builds 2018-02-12 14:11:41 -05:00
Manuel
1158e2cacc Fix installation of python sources in CMakeLists 2018-02-06 16:44:11 -05:00
Nils Wentzell
ca16e77d22 [cmake] Fixing CMakeLists.txt for documentation 2018-02-02 15:56:08 +01:00
Manuel
ef9f37e017 Add C 2018-01-22 20:29:53 -05:00
Manuel
f9cc1b082c Merge branch '_wip_cmake' into unstable 2018-01-22 19:03:35 -05:00
Olivier Parcollet
a88ea9c469 Fix but 2 tests 
- inpconf due to a silly string comparion issue
- vaspio ??
 2018-01-22 17:49:04 -05:00
Olivier Parcollet
1a0ba43f8d Continued 2018-01-22 17:37:27 -05:00
Manuel
76dff0f5a2 find lapack 2018-01-22 17:36:21 -05:00
Olivier Parcollet
ae548d48da WIP 2017-12-07 15:56:05 +01:00
Gernot J. Kraberger
78b8b1d0ee Fix default value of filename in calc_density_correction 2017-10-24 09:57:32 +02:00
Gernot J. Kraberger
d00575632c Fix default value of filename in calc_density_correction 2017-10-24 09:49:54 +02:00
Manuel Zingl
4649b2142c Doc modifications regarding issue #80 2017-10-18 13:11:39 +02:00
mzingl
d181378115 Merge pull request #77 from HugoStrand/unstable 
[sumk] gf.N1 deprecation warning fix
 2017-10-17 20:03:12 +02:00
Manuel Zingl
e5cd5c5aba Fix bug in writing qdmft file 2017-10-16 10:15:20 +02:00
Manuel Zingl
3f7b9f6843 Fix bug in writing of qdmft file 2017-10-16 10:12:32 +02:00
Manuel Zingl
fff9e36354 Correct Tailfit SrVO3 doc (issue #78) 2017-10-13 13:28:01 +02:00
Hugo U. R. Strand
56480d50c5 [sumk] gf.N1 deprecation warning fix 2017-10-04 17:50:20 -04:00
Oleg E. Peil
8f28fcf41f Fixed issue #75 2017-08-17 16:31:01 +02:00
Oleg E. Peil
974aa08e14 Fixed a bug in reading scale from POSCAR in PLOVasp 2017-04-20 13:58:24 +02:00
Olivier Parcollet
d7d720141e Port to new Python interface for Gf 
- Minor changes
- tests are ok
 2017-04-06 09:25:17 +02:00
Olivier Parcollet
d25bd40560 [plotvasp] Fix #74 compilation error on clang 
- fabs for complex ? It is not defined.
- replaced by std::abs.
- How could the code compile before ?
 2017-04-05 21:01:12 +02:00
Markus Aichhorn
c49c82453a Merge pull request #73 from shinaoka/master 
Fixed bugs. The latest numpy accepts only an integer as an index.
 2017-03-18 13:13:34 +01:00
Hiroshi Shinaoka
129ae1e068 Fixed bugs. The latest numpy accepts only an integer as an index. 2017-03-17 21:05:09 +09:00
Oleg E. Peil
20be2e5826 Modified the way group tests compare output 
Instead of comparing text output files the tests are now done
on h5-files. The latter are compared with a finite precision
eliminating thus a problem of platform-dependence of the
results.
 2017-02-07 10:33:22 +01:00
Oleg E. Peil
e24933d3fe Removed obsolete files 2017-02-07 09:47:28 +01:00
Oleg Peil
8378013faa Merge branch 'master' into vasp 
Conflicts:
	doc/guide/dftdmft_selfcons.rst
	python/CMakeLists.txt
	python/converters/__init__.py
	python/sumk_dft.py
	test/CMakeLists.txt
 2017-01-27 12:19:03 +01:00
Oleg Peil
d76f2d381a Added documentation 
Added documentation on the converter input file.
Added a drafts of the documentation on charge self-consistency.
 2017-01-27 11:39:02 +01:00
Oleg E. Peil
776e0a31d1 Fixed a type in POSCAR read routine 2016-12-31 14:55:25 +01:00
Oleg E. Peil
f7fddb1f5c Replaced path to VASP dir to path to VASP executable (GK) 2016-12-31 14:49:05 +01:00
Oleg E. Peil
05f9ba5e8a Fixed a bug in density correction calculation (GK) 2016-12-31 14:46:51 +01:00