LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-11-18 12:03:50 +01:00
Code Issues Releases Wiki Activity
1,006 Commits 10 Branches 21 Tags 85 MiB
f27399758e
Commit Graph

1006 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
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
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
Nils Wentzell
610f4a2430 [cmake] Be sure to set cache variables in app4triqs-config.cmake 2020-05-28 09:06:46 -04:00
Nils Wentzell
89d6b2d392 [cmake] Fix Problem with VERSION requirement in external_dependency function 2020-05-28 09:06:46 -04:00
Dylan Simon
852066938a Update triqs python module name 2020-05-27 20:16:37 -04:00
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
Dylan Simon
06c3c821d3 [jenkins] run tests separately and mark failures unstable 2020-05-19 19:19:19 -04:00
Dylan Simon
d3fc0d26bf [cmake] move gtest last (so cpp2py python wins) 2020-05-19 17:11:16 -04:00
Dylan Simon
ab12e2f966 Merge branch 'py3' into unstable 2020-05-19 14:39:54 -04:00
Dylan Simon
116df6ef67 [jenkins] initial py3 changes 2020-05-16 13:04:43 -04:00
Nils Wentzell
aea8d18739 [cmake] In extract_flags allow extraction of BUILD_INTERFACE flags 2020-05-15 14:43:08 -04:00
Nils Wentzell
dbed8f20d5 [cmake] Properly set PYTHONPATH for cpp2rst custom_command 2020-05-15 12:09:22 -04:00
Nils Wentzell
5982c49615 [cmake] Use PROJECT_SOURCE_DIR over CMAKE_SOURCE_DIR 2020-05-15 10:50:13 -04:00
Nils Wentzell
6e4598ce07 [cmake] Add PROJECT_NAME prefix to targets in doc dir to avoid naming conflicts 2020-05-13 16:06:27 -04:00
Nils Wentzell
9b76ce9c4c [cmake] Cpp2py should be a BUILD_ALWAYS dependency 2020-05-13 15:42:02 -04:00
Nils Wentzell
35f0e35b0b [cmake] Set target property POSITION_INDEPENDENT_CODE=ON for library 2020-05-13 15:41:24 -04:00
Markus Aichhorn
a94f8ed942
Merge pull request #138 from TRIQS/BSrotations 
BlockStructure and rotations
 2020-05-13 12:17:15 +02:00
Nils Wentzell
64facf1c3b [cmake] Minor formatting changes 2020-05-08 10:00:14 -04:00