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
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
