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dft_tools
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1424 Commits

Author SHA1 Message Date
Alexander Hampel 8f5a3b850c [build] add ver 3.3.0 changelog 2024-05-07 20:49:35 -04:00
Alexander Hampel 320bbb5342 [build] prepare 3.2.1 bugfix release 2024-05-07 19:40:46 -04:00
Alexander Hampel 3d50d127b5 [fix] remove constrains on mpi size with vasp again 2024-04-30 10:54:43 -04:00
Alexander Hampel 48efe10950 [feat] allow dict/np.ndarrays input in symm_deg_gf 2024-04-10 17:46:11 -04:00
Sophie Beck 7eee3d1c60
This fixes a bug in the Wannier90 Converter when the disentanglement window isn't set by the user (#252) 2024-04-10 15:55:14 -04:00
Alexander Hampel 5aba02768b [doc] fix typo in doi id of DC function 2024-04-09 09:55:02 -04:00
Thomas Hahn 13dd62d6bb Merge remote-tracking branch 'app4triqs/unstable' into unstable 2024-03-25 14:14:31 -04:00
Thomas Hahn 2ec749ad4b Remove pip3 install command from Dockerfile 2024-03-22 15:26:07 -04:00
Alexander Hampel d5db329d22 [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 20:46:55 -04:00
Nils Wentzell 2fd6922983 Update requirements.txt with dependencies for documentation builds 2024-03-11 16:34:21 -04:00
Alexander Hampel 0c9539ddf0
[build] fix intel f2py build of elk converter (#249) 
* [build] fix intel f2py build of elk converter

* improvements from @wentzell
 2024-03-08 11:06:53 -05:00
Nils Wentzell c2fcb83ac1 Disable notes about C++ ABI changes when using gcc 2024-03-06 10:43:32 -05:00
Nils Wentzell ae8d373c72 Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable 2024-03-05 10:52:20 -05:00
Nils Wentzell 196b7a4d9f [cmake] Fix naming in easybuild template file 2024-03-05 10:25:02 -05:00
Thomas Hahn a3a49e514a Update macos build instructions in Jenkinsfile and build.yml 2024-03-05 10:11:26 -05:00
Nils Wentzell eaa7c43551 Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable 2024-03-04 17:59:48 -05:00
Nils Wentzell 44580aad29 Additional corrections to 8d850803 2024-03-04 17:51:58 -05:00
Nils Wentzell 9c6917526c [cmake] Do not define DEBUG macros for RelWithDebInfo builds 2024-03-04 17:25:14 -05:00
Nils Wentzell 7bac90fdcb [cmake] Correct target file inclusion PATH to be absolute 2024-03-01 13:55:40 -05:00
Nils Wentzell 8d850803cb [cmake] Only use GNUInstallDirs for LIBDIR 2024-03-01 13:55:33 -05:00
Nils Wentzell e92057573d [cmake] Fix target inclusion directory to use GNUInstallDirs 2024-03-01 10:38:01 -05:00
Thomas Hahn 1ac5c875e4 [cmake] Use unstable branch of cpp2py 2024-02-28 16:10:12 -05:00
Nils Wentzell d202f698fe [cmake] Minor improvements in top-level CMakeLists.txt 2024-02-27 12:19:10 -05:00
Nils Wentzell 3e1a77116e [cmake] Consistently use GNUInstallDirs for install commands 2024-02-27 12:06:45 -05:00
Alexander Hampel b355173cf1
[feat] improved standard behavior of block struct (#248) 
* previously the default gf_struct_solver had keys up / down,
inconsistent with the default behavior after analyse_block_structure was
run: up_0 / down_0. Now the default solver structure always has the _0
in the key.
* old behavior resulted in error when analyse_block_structure was called
twice
* fixed analyse block structure tests with new changes
* to correctly use analyse_block_structure use now
extract_G_loc(transform_to_solver_blocks=False)
* changed density_matrix function to use directly extract_G_loc() if
using_gf is selected.
* print deprecation warning in density_matrix, same can be achieved via
extract_G_loc and [G.density() for G in Gloc]
* new function density_matrix_using_point_integration()
* enforce in analyse block structure that input dm or G is list with
length of n_corr_shells
* correct doc string for how include_shells are given
* fixed other tests accordingly
* fixed small bug in initial block structure regarding length of lists
 2024-02-26 14:50:24 -05:00
Nils Wentzell f6e53b6ef2 [jenkins] Add ubuntu-intel build 2024-02-16 11:56:00 -05:00
Dylan Simon d4d231786e jenkins: remove my email 2024-02-09 13:42:47 -05:00
Nils Wentzell a4565a1b34 Set proper GNU install dirs also in env vars file 2024-01-30 10:55:59 -05:00
Nils Wentzell f6a2e9802a [cmake] Use GNUInstallDirs to obtain installation directories 2024-01-30 10:51:58 -05:00
Thomas Hahn 3cf71970a5
[build] fix MacOS X build: add ninja as req 
* Print f2py:meson build logs in github actions
* add ninja as requirement
 2024-01-25 16:50:04 -05:00
Alexander Hampel 194cc57714 [fix] scipy.compress depr -> numpy.compress 2024-01-22 15:13:44 -05:00
Alexander Hampel 4951b15fa4 [feat] allow dc_imp to be a triqs Gf object (freq dependent) 2023-12-12 12:32:10 -05:00
Nils Wentzell e3b947aee8 [cmake] Set policy CMP0144 to new 2023-12-06 16:47:17 -05:00
Nils Wentzell 1a7a9af4e7 Fix typo in Jenkinsfile 2023-12-05 16:33:29 -05:00
Henri Menke 373d30ab61 Bump actions/checkout from 2 to 4 
Bumps [actions/checkout](https://github.com/actions/checkout) from 2 to 4.
- [Release notes](https://github.com/actions/checkout/releases)
- [Changelog](https://github.com/actions/checkout/blob/main/CHANGELOG.md)
- [Commits](https://github.com/actions/checkout/compare/v2...v4)

---
updated-dependencies:
- dependency-name: actions/checkout
  dependency-type: direct:production
  update-type: version-update:semver-major
...

Signed-off-by: Henri Menke <henri@henrimenke.de>
 2023-10-31 18:24:37 -04:00
Henri Menke 99b65a348b Fix settings environment variables 2023-10-31 18:24:37 -04:00
Henri Menke 6b2d9b2bfb Allow manual dispatch and triggering action from other workflow 2023-10-25 11:20:33 -04:00
Henri Menke 2c70bdfada Prevent unintentional parallelization in OpenBLAS 2023-10-25 11:20:33 -04:00
Henri Menke 2e3e7d7feb Use ccache to speed up compilation 2023-10-25 11:20:33 -04:00
Alexander Hampel c54f346ba3 [build] py312 add setuptools and meson as explicit dep for f2py 2023-10-24 16:16:30 -04:00
Alexander Hampel bd88140192 [fix] incorrect numpy data type for Max OS ARM 2023-10-24 16:14:20 -04:00
Alexander Hampel ab04e46ebf [build] add packaging directory to cmake 2023-09-27 13:44:47 -04:00
Nils Wentzell f4fb3278ee [cmake] Run Debug checks also in RelWithDebInfo build mode 2023-09-27 11:14:33 -04:00
Nils Wentzell 93ee35d25e [jenkins] For sanitized build use RelWithDebInfo build mode 2023-09-27 11:14:33 -04:00
Nils Wentzell b4fb9624e3 Remove numpydoc sources from doc/sphinxext 2023-09-27 11:14:33 -04:00
Alexander Hampel dfe7c014fe [build] automatically set version in packaging 2023-09-26 15:24:08 -04:00
Nils Wentzell 0ca04d26a7 Raise shm size for docker run commands to comply with mkl requirements 2023-09-18 17:25:48 -04:00
Nils Wentzell 319e8b4dd5 [doc] Correct Ubuntu Version in install instructions 2023-09-15 14:45:56 -04:00
Nils Wentzell 057c239461 Skip image and binary files in replace_and_rename 2023-09-13 14:52:08 -04:00
Nils Wentzell a5ab612302 Use python3 instead of python2 in replace_and_rename.py script 2023-09-13 14:50:44 -04:00