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Author SHA1 Message Date
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
Oleg E. Peil
ac46611e51 Fixed freezing issue in CSC run; better exception handling 
In some MPI implementations the self-consistent run of `sc_dmft.py`
resulted in random freezings. This issue was fixed by polling the
VASP lock file only on the master node.

Also, better exception handling is implemented, allowing all nodes
to exit properly in case of error.
 2016-12-31 14:42:43 +01:00
Oleg E. Peil
61f11bcff4 Fixed a small typo in sc_dmft.py 2016-12-31 11:13:29 +01:00
Oleg E. Peil
54022c3952 Added docs on PLOVasp 
Added description of the input file and a general section
on the interface.
Also, an example input file for SrVO3 is added.
 2016-12-31 11:12:16 +01:00
Oleg E. Peil
6b89a0a6f0 Merge branch 'vasp' of ssh://github.com/TRIQS/dft_tools into vasp 2016-12-31 11:09:43 +01:00
Oleg E. Peil
0de5b930f1 Removed k-phases from projectors and fixed tests 
The k-phases turned out to be already included at VASP level.
The previous changes are commented out. However, the dependence
of `ProjectorShell` on `kmesh` and `struct` remains and the tests
are fixed accordingly.
 2016-12-31 10:51:38 +01:00
Manuel Zingl
aad9a916aa Add option to pass delta for dichotomy to calc_mu 2016-11-03 11:57:20 +01:00
Gernot J. Kraberger
bb83c886fd fix bug in d8483a0 when n_corr != n_inequiv 2016-10-03 16:56:04 +02:00