Nils Wentzell
c8955dcc0c
[ghactions] Fix llvm version number for ubuntu env
2023-06-26 14:52:20 -04:00
Nils Wentzell
8c67d5e9d3
Rename easybuild file and update conda meta yaml with version number
2023-06-26 14:37:04 -04:00
Nils Wentzell
e28230abe4
[gitignore] Ignore doc/_autosummary directory
2023-06-26 11:59:29 -04:00
Alexander Hampel
eddf60ecc4
Merge pull request #239 from TRIQS/vasp_csc_doc
...
[doc] fixes for Vasp interface and general doc fix
2023-06-23 07:54:11 -04:00
Nils Wentzell
edf91a9819
Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable
2023-06-22 15:16:35 -04:00
Nils Wentzell
c750d6e376
[cmake] Bump Version to 3.2.0, require triqs v3.2, raise cmake req to 3.20
2023-06-22 15:04:44 -04:00
Alexander Hampel
b30559a212
[doc] fixes for Vasp interface and general doc fix
2023-06-19 17:30:02 -04:00
Alexander Hampel
4e9ce51a0f
Merge pull request #238 from AlynJ/unstable
...
Updated spectral function routines
original PR message from @AlynJ
I've updated the spectral function routines in sumk_dft_tools.py. Now there are unique routines which calculate the density of states, spaghettis and spectral function (energy) contours (only for Elk inputs for now). I've tried to condense the code down so that it's (hopefully) clearer and uses more internal routines (for example spaghettis and spectral_contours [which replaces the fs_plot routine] uses the same routine to calculate the k-resolved spectral function). I've updated the documentation which should describe these routines in depth along with the input parameters, output variables and example plots showing what the routines can do.
These routines should have the same functionality as before along with some additional features, such as Wannier projected spaghettis and spectral_contours. Also, they have functionality specific to the dft code inputs. I've commented out the Elk specific DFT+DMFT PDOS for now as I've lost confidence with what I implemented before and I need to revisit this.
Alongside this, I've edited the Elk converter documentation and updated the interface routines which read in the data for the spectral function (energy) contours. I've also included more tests which test the Elk inputs and these new spectral routines.
These new routines pass the pre-existing spectral function tests (I note that I've not altered these .h5 files). I've also tested these new routines with the Elk inputs, but I think they need to be verified with the other dft code inputs.
2023-06-19 17:28:25 -04:00
Alexander Hampel
59bef9f5f8
minor doc fixes
2023-06-19 16:38:50 -04:00
Alyn James
28c0ab45e0
minor doc updates
2023-06-19 14:43:12 +01:00
Alyn James
98ae1cf14e
doc, log and minor updates
2023-06-19 14:34:47 +01:00
Nils Wentzell
9f9b93aa99
[jenkins] Remove redundant '-DBuild_Deps=Always' from cmake configuration
2023-06-12 17:40:47 -04:00
Alexander Hampel
deec8f5a5e
fix docstrings and add example for automethod
2023-06-09 11:47:36 -04:00
Nils Wentzell
7545f21ce0
[clang-tidy] Synchronize config file with app4triqs
2023-06-07 16:44:30 -04:00
Nils Wentzell
912971297e
Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable
2023-06-07 16:42:28 -04:00
Nils Wentzell
17e0ef69e8
[doc] Include plot source by default
2023-06-07 16:34:48 -04:00
Nils Wentzell
8afb22b7bf
[doc] Update conf.py to not show source-links and format links by default
2023-06-07 16:19:26 -04:00
Nils Wentzell
6e7064b669
[doc] Update sphinxext.numpydoc.plot_directive to latest version
2023-06-07 16:18:59 -04:00
Alexander Hampel
b79360f6dd
[doc] small fixes
2023-06-07 10:05:25 -04:00
Alexander Hampel
5ae4949313
[style] format and doc strings
2023-06-07 09:53:19 -04:00
Alexander Hampel
6df646ea0b
[build] update github workflow to match triqs unstable req
2023-06-07 09:00:15 -04:00
Nils Wentzell
0aece02617
[jenkins] Move to gcc 13 for osx builds
2023-06-06 11:19:21 -04:00
Nils Wentzell
28958123b0
Synchronize clang-tidy config file with triqs
2023-06-06 10:46:39 -04:00
Nils Wentzell
bbc3bc232c
Add Wfloat-conversion to warning list
2023-06-06 10:43:32 -04:00
Nils Wentzell
58dac3696d
[jenkins] Move to gcc 12 for osx builds
2023-06-06 10:43:19 -04:00
Nils Wentzell
f830c378cd
[ghactions] Update osx build to use gcc 12
2023-06-05 10:54:13 -04:00
Alexander Hampel
7826cfd256
[build] update github workflow to match triqs unstable req
2023-06-05 10:27:33 -04:00
Alexander Hampel
cd3776baca
merge origin unstable into alynj/unstable
2023-06-05 09:56:12 -04:00
Alexander Hampel
38fbfbdca5
fix omega_min / max to w_min / w_max
2023-06-05 09:38:57 -04:00
Alexander Hampel
89f72dee02
[fix] update mpi.all_reduce calls 52bccac
2023-06-02 10:51:48 -04:00
Alexander Hampel
b2271d578e
[fix] U_matrix renamed to U_matrix_slater e7310c8
2023-06-02 10:15:29 -04:00
Nils Wentzell
beb9fc6fc6
Changes to restore compatibility with gf v2 triqs developments
2023-05-25 09:57:20 -04:00
Alexander Hampel
6b4ebc022a
[fix] extract_G_loc for default call when no Sigma is set
2023-05-12 12:47:17 -04:00
Alexander Hampel
bfaa84ca08
Merge pull request #237 from TRIQS/fix-issue-235
...
[PLOVasp] Fix incorrect equivalence determination of correlated shells
2023-05-02 07:54:05 -04:00
Nils Wentzell
c9ba1023b6
[clang-tidy] Do not warn about magic numbers
2023-04-28 14:23:48 -04:00
Alexander Hampel
15746b1d4d
fix sphinx doc build by adding a small init function
2023-04-20 17:43:52 -04:00
Alyn James
4b0e539395
fixed test
2023-04-17 11:05:27 +01:00
Alyn James
20dd44bde1
fixed numpy arrays
2023-04-17 10:58:53 +01:00
Alyn James
ac70d962fa
removed copies
2023-04-15 18:35:01 +01:00
Alyn James
45696baf9a
spectral routines plotpt3d update
2023-04-15 18:30:37 +01:00
Alyn James
df7e3958af
spectral routines update 2
2023-04-15 00:16:59 +01:00
Alyn James
d4b43ff9f8
spectral routines update
2023-04-14 23:43:23 +01:00
Oleg Peil
aa0162d810
[test] adjust NiO reference h5-file
2023-03-27 18:55:59 +02:00
Oleg Peil
6438a0dbc6
[VaspConverter] fix mapping from shell/ions to corr-shells
2023-03-27 18:55:10 +02:00
Oleg Peil
67188b4a43
[test] add test of NiO with two correlated shells
2023-03-27 11:07:02 +02:00
Oleg Peil
b536d20330
[test] fix tests of LuNiO3 and SrVO3 after changes
2023-03-27 11:06:10 +02:00
Oleg Peil
2b93019874
(style) add proper logging for warnings and debug info
2023-03-24 17:43:19 +01:00
Oleg Peil
1c9190496d
[vasp_converter] close input files explicitly
2023-03-24 17:43:19 +01:00
Oleg Peil
d55d8f3911
[proj_shell] change equiv-class index to repr-ion index
2023-03-24 17:43:19 +01:00
Alexander Hampel
77ca9b614b
fix: read_input_from_hdf error check was not working
2023-03-23 17:40:54 -04:00
