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Author SHA1 Message Date
Alexander Hampel
fc2ce66238 corrections to additional h5 structure format 2020-11-24 16:03:32 -05:00
Alexander Hampel
160dc9d9ae
Merge pull request #152 from materialstheory/unstable 
sum_k.calc_mu exposes dichotomy parameter max_loops
 2020-10-30 17:29:52 -04:00
Nils Wentzell
4521842a07 Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable 2020-10-30 16:13:51 -04:00
Nils Wentzell
d4fba7b4ce [gh-actions] Install numpy scipy and mpi4py through pip3 instead of brew 2020-10-30 15:15:17 -04:00
Nils Wentzell
2446cc5843 [gh-actions] Fix broken llvm brew install command 2020-10-30 14:41:28 -04:00
Nils Wentzell
4d88bddd0b [gh-actions] Do not stop all builds if one of them fails 2020-10-30 14:40:39 -04:00
Nils Wentzell
32df9c4c5f [cmake] Set VERSION property for project library using major and minor version numbers 2020-10-30 14:39:40 -04:00
Nils Wentzell
547a7e3211 Ignore build* directories in .dockerignore 2020-10-30 14:37:34 -04:00
mmerkel
1fa2376a99 sum_k.calc_mu exposes dichotomy parameter max_loops 
Default behavior unchanged
 2020-10-30 18:58:57 +01:00
Alexander Hampel
b0b2a64286 removed unused debug print commands 2020-10-12 07:52:19 -04:00
Nils Wentzell
4525076ed6 Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable 2020-10-09 09:28:38 -04:00
Nils Wentzell
f5ebef3af8 Adjust triqsvars.sh location in github actions and conda build scripts 2020-10-09 09:25:37 -04:00
Alexander Hampel
6b393bf710
fix wrong link to image in svo tutorial 2020-10-09 08:51:16 -04:00
AlynJ
ad8c4e75fe
Elk converter (#151) 
Adding Elk-TRIQS interface (first iteration) 

This interface reads in Elk's ground-state files / projectors generated by a specific Elk interface code version (https://github.com/AlynJ/Elk_interface-TRIQS). The interface can perform charge-self consistent DFT+DMFT calculations using the aforementioned Elk code version, including spin orbit-coupling. Hence, this is the first open source interfaced DFT code to triqs with FCSC support. 

The commit includes detailed documentation and tutorials on how to use this interface. Moreover, further new post-processing routines are added for Fermi surface plots and spectral functions (A(w)) from the elk inputs.

The interface was tested by A. James and A. Hampel. However, this is the first iteration of the interface and should be used with care. Please report all bugs.

List of changes:
---------------
- sumk.py: added cacluation of charge density correction for elk (dm_type='elk').
- sumk_dft_tools.py: added new post-processing functions to calculate the Fermi surface and A(w) from the Elk inputs.
- documentation and tutorial files amended for this interface.
- added python tests for the Elk converter.
 2020-10-09 08:35:28 -04:00
Alexander Hampel
966ebabd79 fix for malformed cmake options table 2020-10-05 18:19:20 -04:00
Nils Wentzell
69c16ec212 Fix location of triqsvars.sh in gh actions build workflow 2020-09-30 10:35:11 -04:00
Alexander Hampel
384a45adae added note about compiler comp between triqs and dft codes 2020-09-28 14:48:06 -04:00
Nils Wentzell
d76a28c80a [cmake] Install app4triqsvars.sh into subdirectory of share only for non-system install prefix 2020-09-23 12:11:12 -04:00
Nils Wentzell
5cf590e440 [cmake] Set @PROJECT_NAME@_MODULE_DIR in config.cmake file when PythonSupport enabled 2020-09-21 09:37:31 -04:00
Nils Wentzell
d5816335f9 Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable 2020-09-10 13:04:30 -04:00
Dylan Simon
556937134e Merge remote-tracking branch 'app4triqs/unstable' into unstable 2020-09-10 11:57:06 -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
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
bdb901d34d
update link to dft_tools github in sidebar 
The link in the sidebar of the github logo to the dft_tools repo was wrong
 2020-08-26 11:19:48 +02:00
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