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1249 Commits

Author SHA1 Message Date
Alexander Hampel 156f23e499 [fix] scipy.compress depr -> numpy.compress 2024-01-30 13:08:03 -05:00
Nils Wentzell 893873dbcf [jenkins] Use gcc 13 on osx, remove Dylan from notifications 2023-06-08 17:08:45 -04:00
Alexander Hampel d5cabfe54e fix: read_input_from_hdf error check was not working 2023-03-23 17:40:13 -04:00
Nils Wentzell 701bf8b84b [doc] Update Changelog 2023-02-13 14:14:49 -05:00
Nils Wentzell cc8d1abe2f [cmake] Bump Version Number to 3.1.1 2023-02-13 14:12:18 -05:00
Alexander Hampel a9e99f2308 fix: np.int / np.float / np. complex are depracted (np v1.20) / removed (np v1.24) 2023-01-25 15:04:14 -05:00
Harry LaBollita 9d1f822730 Fixes issue with projected A(k,w) (#225) 
* projected Akw fixed

* assert statement on ishell for PR #225

Co-authored-by: Harrison LaBollita <hlabolli@asu.edu>
 2022-10-26 12:20:28 -04:00
Nils Wentzell 962b7798ed Update 3.1 easybuild script with sha256 of release tarball 2022-03-24 10:14:15 -04:00
Alexander Hampel 03c1af557c automatically use version number set by cmake in doc 2022-03-10 13:25:48 -05:00
Alexander Hampel 6c94c72a8f update README 2022-03-09 12:28:30 -05:00
Alexander Hampel d6e04091b0
Merge pull request #208 from hschnait/new_gf_struct 
Modify gf_struct to be in line with triqs/3.1.x
 2022-03-09 12:22:06 -05:00
Alexander Hampel 320b2d2dfd remove gf_struct_flatten function and replace with triqs version 2022-03-09 09:15:10 -05:00
Hermann Schnait d28fe3c1ef Update Changelog 2022-03-09 12:23:54 +01:00
Hermann Schnait 23d689f8f7 Issue a Warning when old gf_struct is provided 2022-03-09 12:23:26 +01:00
Hermann Schnait 4c44dbe2af Remove tkinter import (don't know how this ended up in the code) 2022-03-09 10:07:10 +01:00
hschnait 507fe32308 Update Unit-Tests to new gfstruct 2022-03-08 18:50:17 +01:00
hschnait c2a53ab835 Update Unit-Tests for new gf_struct 2022-03-08 18:49:40 +01:00
hschnait c8806ddda8 Updatye SumkDFT_Tools to new gf_struct 2022-03-08 18:49:12 +01:00
hschnait 660807fe25 Small bugfix in sumkdft 2022-03-08 18:22:57 +01:00
hschnait 33200f9b8a Add backwards-compatibility in constructor of block_strucutre 2022-03-08 18:21:32 +01:00
hschnait cbeb26cc7f Update trans_basis for new gf_struct convention. 2022-03-08 17:47:36 +01:00
hschnait abf70b6ead Update map_gf_struct_solver function to new gf_struct convention 2022-03-08 17:38:50 +01:00
hschnait 0a95ffd9d0 Modify block_structure for new gf_struct convention. 2022-03-08 17:22:48 +01:00
Hermann Schnait 9bac476c5f Use rotloc matrix in add_dc only when use_rotations is True (Issue #190) 2022-03-08 09:39:09 -05:00
hschnait a8338819f0 Update SumkDFT for new gf_struct 2022-03-08 14:35:01 +01:00
hschnait 9ae739afd0 Update Docstrings in SK properties 2022-03-08 11:19:58 +01:00
Alexander Hampel c4db7e6867 update documentation to use autosummary 
* remove manual module reference files
* move hdf5 structure reference to guide
* fix various doc strings
* remove very old update_archive python script for triqs 1.2
* refine main documentation.rst file -> better overview
 2022-03-02 14:13:12 -05:00
Alexander Hampel 9a512320d2 update changelog for 3.1.x 2022-03-01 17:32:26 -05:00
Alexander Hampel 7d934429d4
Merge pull request #206 from Lidra1/unstable 
BUGFIX: negative k vectors in QE nscf.out
 2022-03-01 12:51:39 -05:00
Alexander Hampel 94630a4495
Merge pull request #205 from phibeck/sumk_bugfix 
Bugfix for analyse_block_structure in sumk_dft
 2022-03-01 12:01:03 -05:00
acarta f30d14fbd1 BUGFIX: changed character in QE output for reading occupations with 
negative k vector
 2022-03-01 14:51:37 +01:00
Hermann Schnait 64dd1cb167 Update docstring for extract_G_loc concering n_inequiv_shells and n_corr_shells 2022-03-01 09:31:01 +01:00
Nils Wentzell b12eebdf1b Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable 2022-02-28 15:20:12 -05:00
Nils Wentzell 58298e35ea Merge remote-tracking branch 'app4triqs-remote/3.1.x' into unstable 2022-02-28 15:18:51 -05:00
Nils Wentzell 125eddfa7c [doc] Minor formatting correction in doc/documentation.rst 2022-02-28 11:57:08 -05:00
Nils Wentzell b74b87fc4b Bump version number in conda/meta.yaml 2022-02-24 17:51:08 -05:00
phibeck 3cd95dcd02 Bugfix for analyse_block_structure in sumk_dft 
This caused inconsistencies between the shapes of Hloc and density_matrix,
since they were in the shape of n_corr_shells vs n_inequiv_shells, respectively.
 2022-02-18 16:38:01 -05:00
Nils Wentzell b5a85e3034 Squash app4triqs/3.1.x to reduce skeleton history when tracking 
Co-authored-by: Dylan Simon <dylan@dylex.net>
Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
 2022-02-17 17:04:28 -05:00
Alexander Hampel 8362b69e28 properly load module and add toctree for class generation 2022-02-17 16:42:44 -05:00
Alexander Hampel d9c66bf77f enable autosummary in sphinx 2022-02-17 16:42:44 -05:00
Nils Wentzell dcb5456162 Update template for easybuild config file 2022-02-16 10:25:50 -05:00
Nils Wentzell 4f183b9bb2 Run port_to_triqs3 script 2022-02-10 15:34:45 -05:00
Nils Wentzell 157d5d2549 [doc] Update Changelog for 3.1.0 2022-02-07 17:06:18 -05:00
Dylan Simon 289265af40 [jenkins] remove bouncing email address 2022-01-25 19:33:42 -05:00
Nils Wentzell 3b1d926dae [ghactions] Correction to build.yml for macos-11 2022-01-24 14:55:00 -05:00
Nils Wentzell 6cae099a1b [ghactions] Switch back to macos-11 workers as macos-12 ones are not yet available 2022-01-24 14:34:25 -05:00
Nils Wentzell 63d06e5444 [ghactions] Switch from macos-11 to macos-12 2022-01-20 16:33:39 -05:00
Nils Wentzell 60b27ad3c9 [jenkins] Build argument -DBuild_Deps=Always no longer needed, is now the default 2022-01-20 15:38:11 -05:00
Nils Wentzell 4b6cc21a2c [cmake] Fix warning in FindSphinx.cmake 2022-01-20 15:28:46 -05:00
Nils Wentzell 67e07551f7 [ghactions] Fix: Run llvm install script for version 13 instead of 12 2022-01-20 15:28:32 -05:00