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dft_tools
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498 Commits

Author SHA1 Message Date
Dylan Simon 57840986bc [cmake] deb pkg works with libgcc1 1:6 
The default on xenial
 2018-05-21 16:04:00 -04:00
Dylan Simon 4ae6571a17 [cmake] Add deb packaging rules 2018-05-21 10:44:01 -04:00
Manuel d0ea51a1f5 Add make_copies in BlockGf construction. 2018-05-02 16:07:51 -04:00
Manuel 07397ca42e Merge remote-tracking branch 'gernot/analyze_block_structure_from_gf' into analyze_block_structure_from_gf 2018-05-02 11:40:38 -04:00
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
Gernot J. Kraberger f8731f1bfe Fix test 
the testing threshold has to be more generous than the
analyzing threshold
 2018-04-03 17:11:59 +02:00
Gernot J. Kraberger 086573950b bugfix: blocks get added twice 
Whenever both G and G^T support a symmetry,
the block is added twice. This commit prevents that...
 2018-03-30 15:46:40 +02:00
Gernot J. Kraberger 2c6149228a _get_hermitian_quantity_from_gf to avoid code duplication 2018-03-28 16:28:52 +02:00
Dylan Simon 6ef318d4b9 [jenkins] build osx against persistent triqs; dockerhub 
Also sync with app4triqs
 2018-03-23 15:35:56 -04:00
Gernot J. Kraberger 8d6d8b53c5 SumkDFT: analyze_block_structure_from_gf for Gf Re/Im Time/Freq 2018-03-19 11:09:31 +01:00
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
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
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