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1,351 Commits 10 Branches 21 Tags 85 MiB
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15 Commits

Author SHA1 Message Date
Alexander Hampel
b30559a212 [doc] fixes for Vasp interface and general doc fix 2023-06-19 17:30:02 -04:00
Alexander Hampel
15746b1d4d fix sphinx doc build by adding a small init function 2023-04-20 17:43:52 -04:00
Oleg Peil
2b93019874 (style) add proper logging for warnings and debug info 2023-03-24 17:43:19 +01:00
Oleg Peil
d55d8f3911 [proj_shell] change equiv-class index to repr-ion index 2023-03-24 17:43:19 +01:00
Alexander Hampel
095f8a0b6a fix: np.int / np.float / np. complex are depracted (np v1.20) / removed (np v1.24) 2023-01-23 15:40:57 -05:00
Alexander Hampel
51d4ef2a27 fix outstanding issues and formatting 2022-10-05 16:29:01 -04:00
Alexander Hampel
d36467402e remove debug output, revert to pre-PR 2022-10-05 16:29:01 -04:00
Dario Fiore Mosca
39f6af050c Non-collinear projectors VASP.6. 2022-10-05 16:29:01 -04:00
Alexander Hampel
c4db7e6867 update documentation to use autosummary 
* remove manual module reference files
* move hdf5 structure reference to guide
* fix various doc strings
* remove very old update_archive python script for triqs 1.2
* refine main documentation.rst file -> better overview
 2022-03-02 14:13:12 -05:00
Alexander Hampel
a1b5421864 fix for python binary, c order for arrays, and NiO tutorial 2021-08-16 12:51:55 -04:00
H. L. Nourse
75a7749180 fixed normalization of kwghts to allow symmetries - very tunnel visioned and haven't checked anything else 2021-06-22 14:44:17 +10:00
Nils Wentzell
3648fd74e8 Automated porting to triqs + meshes + nda 2021-05-26 17:59:50 -04:00
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
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
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