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Commit Graph

1387 Commits

Author SHA1 Message Date
Nils Wentzell
73dd265f94 [jenkins] Synchronize Dockerfile with unstable 2024-09-13 10:56:23 -04:00
Nils Wentzell
011f69de57 Use scipy.integrate.simpson instead of scipy.integrate.simps (#255) 2024-09-10 17:17:41 -04:00
Nils Wentzell
0108b39c83 [jenkins] For osx builds use gcc14 and python 3.12 2024-09-10 12:40:59 -04:00
Nils Wentzell
ca6b11ce39 Replace numpy.lib.pad with numpy.pad 2024-09-04 15:54:16 -04:00
Nils Wentzell
c833b25633 Fix compatibility against numpy 2.0 2024-09-04 15:54:16 -04:00
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