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Author SHA1 Message Date
Alexander Hampel
d61ce6eaae fix for bug in wannier90 converter 
* the Fermi level given in the inp file was ignored
* added a new line reporting which energy is subtracted from mu
 2020-08-25 08:22:45 -04:00
sobeck
6a104622d1 renamed w90 reference h5 archive 2020-08-17 19:31:32 +02:00
sobeck
765bb6b3cb added new test in w90_convert.py for rot_mat_type='hloc_diag' 2020-08-17 19:31:32 +02:00
sobeck
393753dc96 typo in wannier90.py 2020-08-17 19:31:32 +02:00
mmerkel
c6385b16d4 Bug fix: changed use_rotations from bool to int 2020-08-17 19:31:32 +02:00
mmerkel
52d2159c18 Small bugfixes 2020-08-17 19:31:32 +02:00
mmerkel
4ebfd15803 Added Gabriele's additional checks 2020-08-17 19:31:32 +02:00
mmerkel
19a2e55183 Added choice of different bases: hloc_diag, wannier (already implemented previously), none 2020-08-17 19:31:32 +02:00
mmerkel
aacb8847ac Clean-up: float comparison tolerances and few minor things 2020-08-17 19:31:32 +02:00
Nils Wentzell
9878d38a53 Merge remote-tracking branch 'app4triqs-remote/3.0.x' into unstable 2020-08-14 12:40:06 -04:00
Nils Wentzell
056c421871 Fit tail explicitly in analyse_block_structure_from_gf2.py 2020-08-13 17:17:07 -04:00
Nils Wentzell
caf5da4a3a Fix in easybuild template, check for static lib by default 2020-08-13 09:28:47 -04:00
Nils Wentzell
df285d3fb8 Merge remote-tracking branch 'app4triqs-remote/3.0.x' into unstable 2020-08-10 11:19:42 -04:00
Nils Wentzell
57a08de155 [doc] Revert to cloudflare mathjax url 2020-08-10 11:13:14 -04:00
Nils Wentzell
a15569f18b [doc] No need to store agogo sphinx theme 2020-08-10 11:13:14 -04:00
Nils Wentzell
d72b245d56 [cmake] Disable warnings about use of comma operator in subscript operator 2020-08-10 11:13:14 -04:00
Nils Wentzell
bcaf78501b Minor adjustments in easybuild template 2020-08-10 11:13:10 -04:00
Nils Wentzell
8c54de18d9 Fix mistake in naming if easybuild script 2020-08-10 09:55:31 -04:00
Nils Wentzell
cb4f4711cb [doc] Fix sidebar version number 2020-08-08 21:19:37 -04:00
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