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1382 Commits

Author SHA1 Message Date
Alexander Hampel 32ee58ae1d [fix] remove constrains on mpi size with vasp again 2024-04-30 10:56:57 -04:00
Alexander Hampel 4942821f45 [build] prepare 3.2.1 bugfix release 2024-04-24 11:52:26 -04:00
Sophie Beck 7f5d6a70f4 This fixes a bug in the Wannier90 Converter when the disentanglement window isn't set by the user (#252) 2024-04-10 17:47:11 -04:00
Alexander Hampel 0eda780024 [doc] fix typo in doi id of DC function 2024-04-09 09:55:46 -04:00
Alexander Hampel 41eac4475a [fix] calc_density_correction: see issue #250 
* fix not initialized variable Glatt_iw
* add simple run tests for all 4 DFT codes to test at least if
  calc_density_correction runs without errors
* small formatting fixes
 2024-03-15 21:01:44 -04:00
Alexander Hampel b36b136744 [fix] incorrect numpy data type for Max OS ARM 2024-01-25 16:52:39 -05:00
Alexander Hampel 39e97257df [fix] scipy.compress depr -> numpy.compress 2024-01-25 16:51:54 -05:00
Thomas Hahn c48a51c7e7 [build] fix MacOS X build: add ninja as req 
* Print f2py:meson build logs in github actions
* add ninja as requirement
 2024-01-25 16:51:47 -05:00
Nils Wentzell b4c1050623 [doc] Correct Ubuntu Version in install instructions 2023-09-15 14:45:48 -04:00
Alexander Hampel b87ca75c89 [doc] add util module to autodoc 2023-09-03 12:20:40 +02:00
Alexander Hampel 8d81828652 [doc] Add 3.2.0 changelog 2023-09-01 09:44:08 +02:00
Thomas Hahn 429a89e5cc [cmake] Change target for compiler warnings 2023-09-01 09:42:05 +02:00
Nils Wentzell 0c65844c7b Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable 2023-08-23 16:54:42 -04:00
Nils Wentzell 72029ee2ba [cmake] Fix sanitizer target names 2023-08-21 17:56:39 -04:00
Thomas Hahn 54d4be9e08 [cmake] Add compiler warnings for IntelLLVM 2023-08-21 17:50:58 -04:00
Nils Wentzell 74491922a8 [cmake] Do not find find cpp2py when PythonSupport==OFF and subproject 2023-08-15 16:13:54 -04:00
Alexander Hampel c08a0923f4 [build] add libcxx flags for clang workflows 2023-08-15 13:54:10 -04:00
Nils Wentzell c0afc3c44b [cmake] Protect against redefining santizier targets 2023-08-04 14:52:46 -04:00
Nils Wentzell cb99846580 [cmake] Install bash files contained in doc pages 2023-08-03 16:20:11 -04:00
Alexander Hampel 071f4b16a6
Update README.md 2023-08-02 15:13:45 -04:00
Alexander Hampel fbbba5dc95 [fix] w90 conv more generous matching to find fermi 2023-08-02 11:43:46 -04:00
Nils Wentzell 59674b1b9a [cmake] Do not check doc build options as subproject 2023-07-26 15:36:55 -04:00
Nils Wentzell fdfe1277cc Do not build documentation for subprojects 2023-07-26 14:55:30 -04:00
Alexander Hampel 23723bc580 [vasp] change normion default to False 
In coordination with M. Aichorn and O. Peil we decided to change the
default of the normion to False. This is closed to the behavior of the
other converters w90, elk, and wien2k, which will always orthonormalize
all projectors in a unit cell together (normion=False) and not per ion
site (normion=True). Changed tests accordingly.
 2023-07-24 11:30:39 -04:00
Nils Wentzell f23ebdf228 [cmake] Extend extract_flags.cmake to include cxx_std_23 2023-07-21 12:47:04 -04:00
Alexander Hampel 999cbb13a2 [fix] deprecated safeconfigparser 2023-07-14 12:30:09 -04:00
Nils Wentzell 089a5f5ab2 [cmake] Include build options for TSAN and MSAN 2023-07-07 16:32:42 -04:00
Nils Wentzell b463d5efe6 Disable C++20 compat warnings 2023-07-06 14:57:02 -04:00
Alexander Hampel 901722ad58 [fix] issue #216 correctly use beta when calling density on MeshReFreq 2023-06-28 16:18:43 -04:00
Alexander Hampel 406d3a2df4 [clean] remove Gf indices and remove calc_dc_for_density (unused) 2023-06-28 16:16:18 -04:00
Alexander Hampel 1848b3fa25 [w90] fix bug for Gamma only mode 2023-06-27 15:39:00 -04:00
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