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1029 Commits

Author SHA1 Message Date
Manuel Zingl b971ff088d dmftproj: add option to specify band indices 
This adds another option and a mode flag in dmftproj:
 * third value in window line defines now the mode
 * new option to provide an energy window where all
   bands which are within the window (at least at one k-point)
   are taken into account for the projectors.
 * updates to documention to reflects those changes
 2020-08-04 17:42:29 +02:00
Alexander Hampel 1323ccbe65 fix for rst file 2020-08-04 10:58:04 +02:00
Alexander Hampel 378f743b09 Update for hdf5 structure reference 
- added missing corr to inequiv information
- added a Vasp specific section and added missing information
 2020-08-04 10:51:01 +02:00
Alexander Hampel 5d406b22d9 complete ChangeLog with missing commits from BSrotations branch 2020-08-03 18:53:49 +02:00
Alexander Hampel af8cde628e small adjustments to Vasp converter (closes #146) 
* adding kpts_basis, kpts, and kpt_weights to h5 dft_input
* read these properties as optional arguments in Sumk_dft.py
* change accordingly the ref h5 files for vasp converter test
* soon all converters are demanted to store those properties
* bz_weights should then be replaced by kpt_weights
* closes PR #146
 2020-08-03 12:39:34 +02:00
Alexander Hampel 79a72fdd98 fixes CMakeLists from previous commit for running vasp tests 2020-08-03 12:25:08 +02:00
Alexander Hampel 7ce4316bbc fixed py tests for vasp converter not running, fixed test imports, rm plocar_io test (not used) 2020-08-03 12:17:16 +02:00
Nils Wentzell e15e3232f6 [doc] Some cleaning / resorting in 3.0.0 changelog 2020-07-31 09:38:01 -04:00
Alexander Hampel 79df43d255 first draft for 3.0 changelog 2020-07-31 12:55:58 +02:00
Alexander Hampel a158fec7eb small fix to read_inp_from_h5 function of Sumk 
split things_to_read into req and optional properties. Only throw error
show warning if req parameters are missing.
 2020-07-31 11:52:42 +02:00
Alexander Hampel 491bf30795
Merge branch 'py3' into unstable 
update unstable branch with python 3 compatibility and apps4triqs compatibility.
 2020-06-23 15:42:31 +02:00
Nils Wentzell e9d06414af Merge remote-tracking branch 'app4triqs-remote/unstable' into py3 2020-06-23 09:23:50 -04:00
Alexander Hampel 9d94c78cba Merge branch 'unstable' into py3 
merge latest commit de163cce03 for
enhanced warning for set_Sigma if ReFreqMesh is too small into py3
 2020-06-23 11:24:08 +02:00
Alexander Hampel de163cce03
Merge pull request #144 from jkarp314/unstable 
warning for set_Sigma if ReFreqMesh is too small
 2020-06-23 11:22:45 +02:00
Alexander Hampel a1209f8a53 renamed converters from app_converter.py to app.py 
* adapted all occurences of the converter script file names including
  the doc files
* fixed one failing test: Py_basis_transformation.py
 2020-06-23 11:13:00 +02:00
Alexander Hampel f27399758e Merge branch 'unstable' into py3 
merged unstable into py3

* include the major changes of a94f8ed942
  of blockstructure.py
* adapted all code to python 3
* fixed all tests
 2020-06-23 10:53:52 +02:00
Nils Wentzell 81096e417e [cmake] Properly set PATH environment for c++2rst custom command 2020-06-18 17:10:15 -04:00
Nils Wentzell 853ebf2d6a [cmake] No longer add '-Og' for debug builds 2020-06-18 13:58:55 -04:00
Dylan Simon fe53a65b5f [jenkins] align Dockerfile to triqs, too 2020-06-15 10:35:10 -04:00
Dylan Simon c99d08cbc0 [jenkins] more alignment with triqs 2020-06-15 10:27:45 -04:00
Dylan Simon c2a4685719 [jenkins] bring into closer alignment with triqs 2020-06-15 10:20:40 -04:00
Jonathan Karp 46ecd2cd3e look at the mesh of each shell of Sigma_imp, not just the first shell 2020-06-11 20:31:31 -04:00
Jonathan Karp 88802b859c Merge branch 'unstable' of https://github.com/jkarp314/dft_tools into unstable 2020-06-11 18:15:54 -04:00
Jonathan Karp 2f0f458eb6 add function to find min and max of band energy, and add warning to set_Sigma if its mesh is smaller than the energy bounds 2020-06-11 18:13:16 -04:00
Nils Wentzell 272ac793a3 Merge remote-tracking branch 'app4triqs-remote/py3' into py3 2020-06-10 18:32:13 -04:00
Nils Wentzell 74aefcb1dc [cmake] Make sure to install python modules into their proper subdirectories 2020-06-10 18:30:49 -04:00
Nils Wentzell 9b1a3c0e7e [cmake] Make sure to install python files into their proper subdirectories 2020-06-10 18:30:10 -04:00
Nils Wentzell d957772905 Merge remote-tracking branch 'app4triqs-remote/py3' into py3 2020-06-10 18:04:59 -04:00
Nils Wentzell 5156e45b5b [cmake] Make sure to use namespaced targets in c++ test dir 2020-06-10 17:25:03 -04:00
Nils Wentzell 354f1420c1 [doc] Minor fix in install instructions 2020-06-10 16:47:19 -04:00
Nils Wentzell 612f9b8076 [doc] Use https over http in intersphinx_mapping 2020-06-10 16:46:58 -04:00
Nils Wentzell b6cedfb0df [cmake] Provide a namespaced alias to the PROJECT_NAME_warnings target 2020-06-10 16:46:16 -04:00
Nils Wentzell 09ed5c40ad Merge remote-tracking branch 'app4triqs-remote/py3' into py3 2020-06-10 13:38:21 -04:00
Nils Wentzell 30773dd24d Merge commit app4triqs skeleton commit 909a772 2020-06-10 13:32:22 -04:00
Nils Wentzell a0697652a2 [jenkins] Revert notification email list after app4triqs merge 2020-06-10 13:31:46 -04:00
Dylan Simon eb29e0f192 [jenkins] correct jenkins project name 2020-06-10 12:55:28 -04:00
Nils Wentzell 97476c1a1f Replace remaing occurances of SrVO3.h5 with SrVO3.ref.h5 2020-06-10 12:48:43 -04:00
Alexander Hampel f4112b3cca removed SrVO3 now SrVO3.ref.h5 and changed the test 2020-06-10 18:17:16 +02:00
Alexander Hampel 8e9fbc5dc0 add missing deps dir after apps4triqs merge 2020-06-10 18:01:36 +02:00
Alexander Hampel 11d394fd5b synchronize dfttools with app4triqs structure 
* moved the plovasp C++ code to c++/triqs_dft_tools/converters/vasp
* added global header triqs_dft_tools/triqs_dft_tools.hpp
* python dir based on single cmakelist file
* registered C++ tests for plovasp
* corrected imports for py3 tests for plovasp
* corrected block order in sigma_from_file and srvo3_Gloc
* exchanged ref files for sigma_from_file, srvo3_Gloc, SrVO3.ref.h5
* moved vasp converter bash scripts from dir shells to bin dir
 2020-06-10 17:45:53 +02:00
Nils Wentzell acd88f1a62 [cmake] Make sure to generate 'make VERBOSE=1' output on build failure 2020-06-09 10:40:37 -04:00
Nils Wentzell 4139230849 [doc] Update url in intersphinx_mapping for python 2020-06-08 15:36:27 -04:00
Nils Wentzell e059d403c1 [cmake] Generalize desc file detection to allow for modules in subdirectories 2020-06-08 14:49:39 -04:00
Nils Wentzell c98b36140a [doc] Update autorun to latest version, default to utf8 encoding 2020-06-08 14:49:06 -04:00
Manuel Zingl 0724d9d50e
Merge pull request #143 from jkarp314/unstable 
optionally give Fermi energy in Wannier90 converter
 2020-06-04 22:43:18 -04:00
Nils Wentzell 746710ea48 [cmake] explicitly link cpp2py modules against triqs_py library 2020-06-04 11:47:23 -04:00
jkarp314 e62839f10f
Update conv_W90.rst 2020-06-03 20:12:13 -04:00
jkarp314 e10ed91e3d
Update conv_W90.rst 2020-06-03 12:39:37 -04:00
jkarp314 0c4c793a3d
Update LaVO3_w90.inp 2020-06-03 12:35:15 -04:00
Jonathan Karp 37e0cb83d4 unit test for the Fermi energy in the wannier90 converter 2020-05-31 21:04:35 -04:00