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dft_tools
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524 Commits

Author SHA1 Message Date
Dylan Simon 67957c3c06 [jenkins] Include .git in docker build for tags 2018-06-01 09:56:24 -04:00
Nils Wentzell 8a4f23e340 [cmake] Dft_tools version detection via git 2018-06-01 09:24:39 -04:00
Dylan Simon dfb185477a [cpack] Switch to autogenerated shlib and deps 2018-06-01 09:16:03 -04:00
Manuel 8e883f6118 Fix typo in doc example (issue #93) 2018-05-31 09:27:51 -04:00
Nils Wentzell 45031b3bfe [travis] Automatically choose same triqs branch 2018-05-28 09:49:40 -04:00
Nils Wentzell 4a75e3fdc8 Update urls 2018-05-28 09:49:33 -04:00
Nils Wentzell 66b4b1129f [cmake] update cpp2py / triqs version requirements 2018-05-28 09:38:02 -04:00
Nils Wentzell 22a4b4357b [travis] Build against triqs master 2018-05-27 12:51:30 -04:00
Nils Wentzell 2468331dc1 Merge branch 'unstable' 2018-05-26 23:57:56 +02:00
Nils Wentzell 1bab92c721 Merge tag '1.5' 
Release 1.5
 2018-05-26 23:56:46 +02:00
Nils Wentzell cd7d01c4a9 [cmake] Require TRIQS 2.0 2018-05-26 23:54:30 +02:00
Nils Wentzell cd918159d1 Fix analyze_block_structure test 2018-05-26 23:50:45 +02:00
Manuel 60482613a1 Remove tail from test 2018-05-26 23:50:45 +02:00
Manuel 641dff8d01 Error message fix for wien2k_converter (issue #93) 2018-05-24 16:51:25 -04:00
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
Manuel Zingl 3a5848efb4
Merge pull request #88 from TRIQS/thermal_conductivity 
thermal cond. added to conductivity_and_seebeck
 2018-05-02 11:06:32 -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
Manuel 88bf0fd435 Include thermal conductivity in transp doc 2018-04-30 11:43:58 -04:00
Manuel 3cfca94b1f Include kappa in transport test 2018-04-30 11:07:13 -04:00
leonid@cpht.polytechnique.fr 5e17d333ee thermal cond. added to conductivity_and_seebeck 2018-04-27 12:14:50 +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
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