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
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
