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1081 Commits

Author SHA1 Message Date
Hermann Schnait da2eb26940
Bugfix in block_structure.py 
In the (rare) case that one has multiple shells with different number of orbitals (e.g. p-d-systems) the old code crashed when converting GFs from the second shell as matrix dimensions were not fitting (the tmp matrix was always created for the first shell).
 2021-06-09 13:06:25 +02:00
Nils Wentzell ba7edf6053 Merge remote-tracking branch 'app4triqs-remote/3.0.x' into 3.0.x 2021-05-28 14:43:10 -04:00
Dylan Simon db0b1ab82e [jenkins] switch osx to gcc-11 2021-05-27 17:27:11 -04:00
Alexander Hampel 550199fe97
Merge pull request #166 from jkarp314/patch-2 
update SVO tutorial for dft tools 3
 2021-02-25 13:51:37 -05:00
Jonathan Karp 783dba2ae3
update SVO tutorial for dft tools 3 
I changed the expression for gf_struct so that it works with dft_tools 3. 

While I was at it, I took out the definition of 'l' since it's not used
 2021-02-25 12:41:57 -05:00
Nils Wentzell 5031acea73 [ghactions] Be sure to apt-get update before apt-get install 2021-01-22 15:40:08 -05:00
Alexander Hampel 5f658e93c3
Merge pull request #158 from TRIQS/hschnait-patch-1 
python3 bugfix in doc
 2021-01-14 09:13:43 -05:00
Hermann Schnait b4040055b5
triqs3 bugfix in doc 
Brackets for print-statement were missing
 2021-01-14 10:41:10 +01:00
Nils Wentzell 1f8cf2462b [gh-actions] Install numpy scipy and mpi4py through pip3 instead of brew 2020-10-30 16:00:09 -04:00
Nils Wentzell 103a7fdefd [gh-actions] Fix broken llvm brew install command 2020-10-30 16:00:03 -04:00
Nils Wentzell 8870ca8adf [gh-actions] Do not stop all builds if one of them fails 2020-10-30 15:59:54 -04:00
Alexander Hampel 7ed25b8ae7 fix for malformed cmake options table 2020-10-06 09:16:59 -04:00
Nils Wentzell 682a257a1b Merge remote-tracking branch 'app4triqs-remote/3.0.x' into 3.0.x 2020-09-10 13:11:48 -04:00
Nils Wentzell 76cb6414f6 [cmake] Properly suppress comma subscript warning on both clang and gcc 2020-09-10 10:11:41 -04:00
Dylan Simon b849c4383d Merge branch '3.0.x' into unstable 2020-09-10 10:02:27 -04:00
Dylan Simon b6809e7dad Merge remote-tracking branch 'app4triqs/3.0.x' into 3.0.x 2020-09-09 21:36:27 -04:00
Dylan Simon 7c8d2ff37d [jenkins] update osx to python3.8 2020-09-09 19:32:24 -04:00
Dylan Simon 87637f8d68 [jenkins] switch to gcc-10 on osx 2020-09-09 19:03:28 -04:00
Nils Wentzell 5dbd12f165 [cmake] Use FindGit.cmake in external_dependency.cmake, Improve error message on clone failure 2020-09-09 15:51:00 -04:00
Nils Wentzell 14d30a1a14 [cmake] Do not warn about unkown warning options 2020-09-09 12:03:55 -04:00
Alexander Hampel 943b994345 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
 2020-09-08 19:23:23 +02:00
Alexander Hampel 526e1b1277 update link to dft_tools github in sidebar 
The link in the sidebar of the github logo to the dft_tools repo was wrong
 2020-09-08 19:23:16 +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