LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-23 04:43:42 +01:00
Code Issues Releases Wiki Activity
1,223 Commits 10 Branches 21 Tags 87 MiB
c4db7e6867
Commit Graph

1223 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
Nils Wentzell
c04128fa0d [cmake] Protect against flags -I/usr/include in extract_flags.cmake 2020-07-08 11:25:57 -04:00
Nils Wentzell
15e4c6d635 [cmake] Provide information on INSTALL_PREFIX in config.cmake files 2020-06-24 10:13:32 -04:00
Nils Wentzell
6aff3f1a39 [cmake] Default to -DBuild_Deps=IfNotFound, adjust install instructions 2020-06-24 10:13:32 -04:00
Nils Wentzell
dd33a61cc6 [cmake] When searching dependency sources, check both current dir and CMAKE_SOURCE_DIR/deps 2020-06-24 08:57:44 -04:00
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
Jonathan Karp
aa8c631c27 made fermi_energy an attribute of the converter 2020-05-31 21:04:15 -04:00
jkarp314
4cc530a129 Update wannier90_converter.py 
Can specify DFT Fermi energy in the inp file and it's subtracted from the r = 0 term when reading the hr file.
 2020-05-31 21:03:48 -04:00
Nils Wentzell
909a772205 [cmake] Disable setting c++ standard using target_compile_features 2020-05-28 11:50:35 -04:00
Nils Wentzell
fbe3f2fa0a [cmake] Prefer the use of PROJECT_NAME in most CMakeLists.txt files 2020-05-28 11:20:01 -04:00
Nils Wentzell
96b305fe8e [doc] Add sphinx.ext.githubpages to conf.py.in 2020-05-28 10:58:07 -04:00
Nils Wentzell
278dc7ef44 [cmake] In external_project, print dependency location if found in system 2020-05-28 10:56:57 -04:00