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480 Commits

Author SHA1 Message Date
Nils Wentzell 5675e5a227 Add travis and clang-format file 2018-05-01 12:02:11 +02:00
Nils Wentzell 9d87d0be15 Updating import directives, minor correction to commit 2018-05-01 11:55:31 +02:00
Nils Wentzell 72c7f57110 Fix #89 Adjustments after recent triqs/cthyb gf_struct typechange 
-Adjust gf_struct keyword argument of CTHyb from dict : str -> indices
to list of pairs: [ [str, indices], ... ] in accordance with
recent cthyb/triqs changes

-Fix set_operator_structure in srvo3_Gloc.py test accordingly

-TODO: Adjust gf_struct appearences throughout dft_tools accordingly
 2018-04-30 19:05:18 +02:00
Dylan Simon 6ef318d4b9 [jenkins] build osx against persistent triqs; dockerhub 
Also sync with app4triqs
 2018-03-23 15:35:56 -04:00
Nils Wentzell dae191720c [doc] Updating jenkins and dockerfile after previous commit 2018-03-13 13:29:43 +01:00
Nils Wentzell a89d558cd6 [doc] Run sphinx against source dir, change option BUILD_DOC -> Build_Documentation 2018-03-13 13:23:52 +01:00
Dylan Simon 73d37c6836 [jenkins] Build docs during ubuntu-clang build 
and publish; copied from triqs docs build, but with different BUILD_DOC
cmake option.
 2018-03-07 15:27:16 -05:00
Dylan Simon c85bed0489 [doc] Link doc files from sources to build dir 
Copied from triqs build; needed for separate compilation
 2018-03-07 15:25:34 -05:00
Nils Wentzell 7599336e55 Fixed a bug in reading scale from POSCAR in PLOVasp 2018-02-23 10:30:16 +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
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
Hugo U. R. Strand 56480d50c5 [sumk] gf.N1 deprecation warning fix 2017-10-04 17:50:20 -04:00
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
Gernot J. Kraberger a64f778179 complex spectral function and dos_*_basis 
dos_wannier_basis and dos_parproj_basis now
return a complex spectral function as the
orbital-resolved DOS; the files have now 3
columns: omega, real, imag
 2016-09-22 18:32:45 +02:00
Oleg E. Peil 3d4ea99619 Added the first draft of the PLOVasp user guide 2016-09-22 12:39:30 +02:00
Manuel Zingl 71f33af395 [doc] Fix a few links 2016-09-13 15:20:21 +02:00