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17 Commits

Author SHA1 Message Date
Alexander Hampel
23723bc580 [vasp] change normion default to False 
In coordination with M. Aichorn and O. Peil we decided to change the
default of the normion to False. This is closed to the behavior of the
other converters w90, elk, and wien2k, which will always orthonormalize
all projectors in a unit cell together (normion=False) and not per ion
site (normion=True). Changed tests accordingly.
 2023-07-24 11:30:39 -04:00
Alexander Hampel
999cbb13a2 [fix] deprecated safeconfigparser 2023-07-14 12:30:09 -04:00
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