LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-11-05 05:33:49 +01:00
Code Issues Releases Wiki Activity
1,249 Commits 10 Branches 21 Tags 85 MiB
156f23e499
Commit Graph

1249 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
Nils Wentzell
0e3c3a48a5 Fix osx build environment in github actions workflow 2020-08-08 20:47:23 -04:00
Nils Wentzell
de8b2bd95e Merge remote-tracking branch 'app4triqs-remote/3.0.x' into unstable 2020-08-08 16:37:03 -04:00
Nils Wentzell
e31cbd0f76 [doc] Update status badge for GH Actions 2020-08-08 15:24:13 -04:00
Nils Wentzell
23568264b5 Replace travis.yml by github workflow 2020-08-08 15:19:54 -04:00
Nils Wentzell
182550a831 [cmake] Make sure imported targets are always global, some copyright header adjustments 2020-08-07 10:53:16 -04:00
Nils Wentzell
abdc51ca94 Add template easybuild script 2020-08-06 13:44:09 -04:00
Nils Wentzell
7047ac8373 Add template for conda packaging 2020-08-06 13:44:02 -04:00
Alexander Hampel
b3763ffb0f typo fix in ChangeLog 2020-08-06 09:40:44 +02:00
Manuel Zingl
3a78f18cfc dmftproj: add option to specify band indices 
This adds another option and a mode flag in dmftproj:
 * third value in window line defines now the mode
 * new option to provide an energy window where all
   bands which are within the window (at least at one k-point)
   are taken into account for the projectors.
 * updates to documention to reflects those changes
 2020-08-04 17:48:06 +02:00
Alexander Hampel
1323ccbe65 fix for rst file 2020-08-04 10:58:04 +02:00
Alexander Hampel
378f743b09 Update for hdf5 structure reference 
- added missing corr to inequiv information
- added a Vasp specific section and added missing information
 2020-08-04 10:51:01 +02:00
Nils Wentzell
eb68c32562 Update changelog for app4triqs 3.0.0 release 2020-08-03 15:39:20 -04:00
Nils Wentzell
43720b8f8f [cmake] Use find_package over find_dependency in config.cmake.in to improve cmake version compatibility 2020-08-03 15:39:20 -04:00
Alexander Hampel
5d406b22d9 complete ChangeLog with missing commits from BSrotations branch 2020-08-03 18:53:49 +02:00
Dylan Simon
1eabf19570 Revert "[jenkins] inject test failure to test email" 
This reverts commit ff8124ea24.
 2020-08-03 11:32:27 -04:00
Dylan Simon
ff8124ea24 [jenkins] inject test failure to test email 2020-08-03 11:25:11 -04:00
Dylan Simon
56483b2d7d [jenkins] send email on test failure too 2020-08-03 11:24:17 -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
79a72fdd98 fixes CMakeLists from previous commit for running vasp tests 2020-08-03 12:25:08 +02:00
Alexander Hampel
7ce4316bbc fixed py tests for vasp converter not running, fixed test imports, rm plocar_io test (not used) 2020-08-03 12:17:16 +02:00
Nils Wentzell
e15e3232f6 [doc] Some cleaning / resorting in 3.0.0 changelog 2020-07-31 09:38:01 -04:00
Alexander Hampel
79df43d255 first draft for 3.0 changelog 2020-07-31 12:55:58 +02:00
Alexander Hampel
a158fec7eb small fix to read_inp_from_h5 function of Sumk 
split things_to_read into req and optional properties. Only throw error
show warning if req parameters are missing.
 2020-07-31 11:52:42 +02:00
Nils Wentzell
9c23827e01 [doc] Add missing theme images 2020-07-27 15:25:32 -04:00
Nils Wentzell
5a9fc1118b [cmake] In extract_flags.cmake, protect extraction of -L/usr/lib and fix filtering -I/usr/include 2020-07-14 18:29:39 -04:00
Nils Wentzell
e2f4e9988e [cmake] Extend extract_flags.cmake to treat compiler-specific generator expressions properly 2020-07-14 18:29:12 -04:00
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