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Author SHA1 Message Date
Alexander Hampel
1e3578cac8 fix: np.int/np.float/np.complex are deprecated (np v1.20) / rm (np v1.24) 2023-02-07 14:17:51 -05:00
Hermann Schnait
678fc126a8 Update docstring for extract_G_loc concering n_inequiv_shells and n_corr_shells 2022-03-01 12:11:18 -05:00
phibeck
e2b9a94297 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.
 2022-03-01 12:11:04 -05:00
Alexander Hampel
3fd1295b91 fix package information in doc installation and some broken links 2021-09-30 12:19:32 -04:00
Alexander Hampel
e45001652f
Merge pull request #176 from hschnait/3.0.x 
Bugfixes in blockstructure.py in case of n_corr_shells != n_inequiv_shells
 2021-08-31 07:55:59 +02:00
hschnait
2d3dcb3398 Bugfixes in blockstructure.py for the case of #corr_shells != #ineq_shells 2021-08-30 14:14:11 +02:00
Nils Wentzell
8bcb6f3391 Merge remote-tracking branch 'app4triqs-remote/3.0.x' into 3.0.x 2021-06-09 15:06:03 -04:00
Alexander Hampel
1dfe861164
Merge pull request #171 from TRIQS/hschnait-patch-2 
Bugfix in block_structure.py for multi-shell-systems
 2021-06-09 14:26:54 -04:00
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
Dylan Simon
7a69fb1a47 [jenkins] updates for new jenkins node 2021-06-03 14:39:01 -04:00
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