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Commit Graph

680 Commits

Author SHA1 Message Date
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
97c5cad66e [py3] Run port_to_triqs3 script 2020-05-27 11:30:24 -04:00
Nils Wentzell
21532641a2 [cmake] FIX keyword usage in target_link_libraries command for cpp2py modules 2020-05-27 08:00:47 -04:00
Alexander Hampel
62c810d8d6 Merge branch 'py3' of github.com:TRIQS/dft_tools into py3 2020-04-15 11:29:03 -04:00
Alexander Hampel
508f6b393c changed ref file for block structure test, since the order in dicts is not guaranteed the test failed as the order in py3 changed 2020-04-15 11:28:51 -04:00
Nils Wentzell
d9fa71fbec Fix additional integer division to use floordiv 2020-04-14 11:21:33 -04:00
Nils Wentzell
4698f9db6e [py3] Run 2to3 on all ipython notebooks 2020-04-09 14:47:51 -04:00
Nils Wentzell
d3f68310a6 [cmake] Use target_link_libraries with keyword for cpp2py modules 2020-04-08 17:41:18 -04:00
Nils Wentzell
961215ccac Adjust to nda/h5 changes in triqs pytriqs.archive -> h5
-pytriqs.archive.hdf_archive_schemes -> h5.formats
2020-04-08 17:41:18 -04:00
Nils Wentzell
6cc6cd8b7a Do not use deprecated set_from_inverse_fourier 2020-04-08 17:41:18 -04:00
Nils Wentzell
45999d1edc [cmake] Properly use TRIQS_PYTHON_EXECUTABLE for testing 2020-04-08 17:41:18 -04:00
Nils Wentzell
b2a447d07d Relative imports should only be used within modules 2020-04-08 17:41:18 -04:00
Nils Wentzell
b2a5e93c1f [py3] Fix tests based on ordering in dictionaries 2020-04-08 17:41:14 -04:00
Nils Wentzell
e2a1534272 [py3] properly cast strings to float 2020-04-08 17:41:14 -04:00
Nils Wentzell
392c94d4c3 [py3] set is now a builtin type 2020-04-08 17:41:14 -04:00
Nils Wentzell
b1d9229e83 [py3] Use free function next(..) for generator expressions 2020-04-08 17:41:14 -04:00
Nils Wentzell
6d5e04f006 [py3] Use isinstance for proper type checking 2020-04-08 17:41:14 -04:00
Nils Wentzell
484e10ef1f [py3] Be sure to properly use floor division in various places 2020-04-08 17:41:06 -04:00
Nils Wentzell
2b673f7926 [py3] In Python3 xrange was replaced by range 2020-04-08 16:14:01 -04:00
Nils Wentzell
0598b5f0a4 [py3] In python3 zip is identical to itertools.izip 2020-04-08 16:13:51 -04:00
Nils Wentzell
97d4e0b402 [py3] Run 2to3 -w -n **/*.py **/*.py.in 2020-04-08 16:13:42 -04:00
Markus Aichhorn
8e8ce2b67b
Merge pull request #135 from the-hampel/unstable
Fixing a bug in the vasp converter for multiple sites per unit cell
2020-04-02 12:49:35 +02:00
Alexander Hampel
d9a8271b4e updated test h5 file for LNO converter test, because of fixed bug 2020-04-01 12:03:07 -04:00
Alexander Hampel
0e05d0687f fixed a index bug that produced empty projectors for a unit cells with multiple shells 2020-04-01 11:13:28 -04:00
Alexander Hampel
bf8bfbe59b Merge branch 'unstable' of github.com:the-hampel/dft_tools into unstable 2020-04-01 11:09:11 -04:00
Alexander Hampel
c92e814211 added missing info for marking equivalent sites 2020-03-27 18:00:32 -04:00
Alexander Hampel
8b84af8d25 Merge branch 'unstable' of github.com:the-hampel/dft_tools into unstable 2020-03-27 17:47:07 -04:00
Alexander Hampel
e84406b7cf added missing info for marking equivalent sites 2020-03-27 17:46:36 -04:00
Alexander Hampel
a4020297b1 fixed a slicing bug for the calculation of the target density in the VASP converter, which selected 1 band less in the correlated window than required. 2020-03-24 12:50:09 -04:00
Nils Wentzell
321bf87e8a [doc] Fix crosslinking with triqs and cthyb website 2020-03-23 17:10:45 -04:00
Nils Wentzell
490bdd92af Minor changelog corrections 2020-03-23 17:05:07 -04:00
Nils Wentzell
4ae585ac8b Add section on Anaconda packages to install page, Update Changelog for 2.2.1 2020-03-23 17:00:36 -04:00
Nils Wentzell
afa9acb957
Merge pull request #133 from Wentzell/PR_LICENSE_FILE
Add License and Authors file
2020-03-23 16:41:08 -04:00
Nils Wentzell
8f663edee6 Add Hermann Schnait to dft_tools Authors 2020-03-23 16:12:11 -04:00
Nils Wentzell
6c814ab967 Minor spellfix in Authors list 2020-03-23 16:11:57 -04:00
Nils Wentzell
ec332a2195 Add Alexander Hampel and Malte Schueler as Authors 2020-03-23 16:10:15 -04:00
Nils Wentzell
9fb3d3dc82 Add top-level LICENSE.txt, a copy of GPLv3 and a list of Authors 2020-03-23 16:05:38 -04:00
Nils Wentzell
64f4cd2d60 [jenkins] Specify FC=gfortran-9 consistently with app4triqs 2020-03-10 15:22:09 -04:00
Alexander Hampel
8c574f9abd added missing info for marking equivalent sites 2020-02-20 09:31:29 -05:00
aichhorn
568e74464f updated README.txt 2020-02-18 16:50:52 +01:00
aichhorn
1f2c0d3230 Updated ChangeLog.md 2020-02-18 16:30:03 +01:00
aichhorn
b647762349 Merge branch 'merge_vasp2dmft' into unstable 2020-02-17 15:19:58 +01:00
aichhorn
17592fe769 Revert "Extended the documentation for the VASP interface, with more precise statements about the actual implementation."
This reverts commit 6cedb8aaaa.
2020-02-17 15:19:30 +01:00
Alexander Hampel
1d0dbf3985
Merge pull request #129 from malte-schueler/merge_vasp2dmft
Merge vasp2dmft
2020-02-14 15:56:19 -05:00
Dylan Simon
8784480829 [jenkins] osx-gcc: switch to gcc 9 2020-02-11 17:00:50 -05:00
Alexander Hampel
25b76e567e implemented changes requested by @opeil 2020-01-30 14:12:07 -05:00
Alexander Hampel
cf6789fd97 changes to VASP CSC calculations in doc. 2020-01-03 11:01:08 +01:00
Malte Schueler
13252201e3 minor improvments in plovasp documentation 2019-12-20 10:51:58 +01:00
Nils Wentzell
815e9adee8 Fix in dos_tetra_weights_3d: return array<..> instead of array_view<..>
-In triqs version 2.2 array_views no longer own the memory they point to
 This means that array variables that are local to a function should always
 be returned as arrray and never as an array_view
2019-12-05 16:53:06 -05:00
Alexander Hampel
fae8887f4f Final small correction to Tutorials. 2019-12-05 11:15:52 -05:00