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mirror of https://github.com/triqs/dft_tools synced 2024-07-19 01:13:40 +02:00

Commit Graph

  • 0aab50a923 Changes in WB and adjustment of error message unstable phibeck 2024-07-17 10:30:09 -0400
  • e8b877dc9a Changes in WB and adjustment of error message phibeck 2024-07-17 10:30:09 -0400
  • a7a44ce987 write deltaN only to vasp h5 if present, write to GAMMA text file only for old interface dev_vasp_h5 Alexander Hampel 2024-07-10 14:18:19 -0400
  • 390c5d8241 fix read error for tetrahedron data and eigs properties Alexander Hampel 2024-07-10 13:57:09 -0400
  • f893ae148f add missing os import Alexander Hampel 2024-07-10 12:47:23 -0400
  • dfcf7f0fbc Reading vasptriqs.h5 file; reading GAMMA file for non-collinear full csc Dario Fiore Mosca 2024-05-06 10:30:17 +0200
  • a306cba8d7 [vasp] read fermi from vasp h5 archive and write deltaN to vasp h5 archive Alexander Hampel 2024-04-19 12:02:08 -0400
  • a385cc3861 Use scipy.integrate.simpson instead of scipy.integrate.simps (#255) 3.3.x Nils Wentzell 2024-07-01 06:50:33 -0400
  • d1f118af09
    Use scipy.integrate.simpson instead of scipy.integrate.simps (#255) Nils Wentzell 2024-07-01 06:50:33 -0400
  • 7c51a13a33 Use scipy.integrate.simpson instead of scipy.integrate.simps Nils Wentzell 2024-06-28 17:04:50 -0400
  • e65797209d
    Merge 0e951639e6 into f134fc8fa3 Germán Blesio 2024-06-27 22:05:37 +0200
  • f134fc8fa3 Replace numpy.lib.pad with numpy.pad Nils Wentzell 2024-06-21 12:01:06 -0400
  • 3ff06e51e2 Replace numpy.lib.pad with numpy.pad Nils Wentzell 2024-06-21 12:01:06 -0400
  • 1753594cfd Fix compatibility against numpy 2.0 Nils Wentzell 2024-06-21 11:47:39 -0400
  • 792abcb710 Fix compatibility against numpy 2.0 Nils Wentzell 2024-06-21 11:47:39 -0400
  • b8a667b3a1
    read wannier centres and symmetry kpath from w90 (#253) Chia-Nan Yeh 2024-06-03 15:00:01 -0400
  • 7b9dd665b6 add symm kpath to test Alexander Hampel 2024-06-03 14:34:22 -0400
  • b523e32958 [fix] w90convert test after fix for kpt_basis stor Alexander Hampel 2024-06-03 13:57:14 -0400
  • 3bddf995c8 read wannier centres and symmetry kpath from w90 cnyeh 2024-05-22 15:37:54 -0400
  • b58f676d02 [feat] add option to use DLR mesh in Sumk (#254) 3.3.0 Alexander Hampel 2024-05-26 20:35:41 -0400
  • a87276b6c4
    [feat] add option to use DLR mesh in Sumk (#254) Alexander Hampel 2024-05-26 20:35:41 -0400
  • c0218876b9 update DLR test Alexander Hampel 2024-05-26 20:31:02 -0400
  • 05acc55cce [feat] add option to use DLR mesh in Sumk Alexander Hampel 2023-12-14 11:10:59 -0500
  • 756761acde [doc] prepare changelog for 3.3.0 Alexander Hampel 2024-05-17 11:11:25 -0400
  • 8fb0bc3229 [cmake] fix 9c934e5 Alexander Hampel 2024-05-16 12:24:36 -0400
  • 9c934e56f0 [cmake] Remove C as a project language Nils Wentzell 2024-05-15 15:41:59 -0400
  • e485440ed9 Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable Nils Wentzell 2024-05-15 15:41:36 -0400
  • f0f0789b45 Remove redundant sys.path insertion in conf.py.in Nils Wentzell 2024-05-14 15:07:39 -0400
  • 81113522b2 [cmake] Bump Version number to 3.3 Nils Wentzell 2024-05-14 15:07:21 -0400
  • ee6612c00b [cmake] Bump Version number to 3.3 Alexander Hampel 2024-05-13 12:02:44 -0400
  • 10bf947083 [feat] introduce dc_imp_dyn for dynamic part of interaction Alexander Hampel 2024-05-13 12:00:37 -0400
  • 8f5a3b850c [build] add ver 3.3.0 changelog Alexander Hampel 2024-05-07 20:49:35 -0400
  • 320bbb5342 [build] prepare 3.2.1 bugfix release Alexander Hampel 2024-04-24 11:52:26 -0400
  • 32ee58ae1d [fix] remove constrains on mpi size with vasp again 3.2.x Alexander Hampel 2024-04-30 10:54:43 -0400
  • 3d50d127b5 [fix] remove constrains on mpi size with vasp again Alexander Hampel 2024-04-30 10:54:43 -0400
  • 4942821f45 [build] prepare 3.2.1 bugfix release 3.2.1 Alexander Hampel 2024-04-24 11:52:26 -0400
  • 1ade83c9ee [actions] Bump actions/cache restore/save to version 4 Nils Wentzell 2024-04-23 14:27:42 -0400
  • ae4b92803a [cmake] Remove C as a project language Nils Wentzell 2024-04-19 11:23:50 -0400
  • 7f5d6a70f4 This fixes a bug in the Wannier90 Converter when the disentanglement window isn't set by the user (#252) Sophie Beck 2024-04-10 15:55:14 -0400
  • 48efe10950 [feat] allow dict/np.ndarrays input in symm_deg_gf Alexander Hampel 2024-04-10 17:46:11 -0400
  • 7eee3d1c60
    This fixes a bug in the Wannier90 Converter when the disentanglement window isn't set by the user (#252) Sophie Beck 2024-04-10 15:55:14 -0400
  • 243f00d265 This fixes a bug in the Wannier90 Converter when the disentanglement window isn't set by the user phibeck 2024-04-10 15:08:37 -0400
  • 0eda780024 [doc] fix typo in doi id of DC function Alexander Hampel 2024-04-09 09:55:02 -0400
  • 5aba02768b [doc] fix typo in doi id of DC function Alexander Hampel 2024-04-09 09:55:02 -0400
  • 13dd62d6bb Merge remote-tracking branch 'app4triqs/unstable' into unstable Thomas Hahn 2024-03-25 14:14:31 -0400
  • 2ec749ad4b Remove pip3 install command from Dockerfile Thomas Hahn 2024-03-22 15:26:07 -0400
  • 41eac4475a [fix] calc_density_correction: see issue #250 Alexander Hampel 2024-03-15 20:46:55 -0400
  • d5db329d22 [fix] calc_density_correction: see issue #250 Alexander Hampel 2024-03-15 20:46:55 -0400
  • 2fd6922983 Update requirements.txt with dependencies for documentation builds Nils Wentzell 2024-03-11 16:34:21 -0400
  • 0c9539ddf0
    [build] fix intel f2py build of elk converter (#249) Alexander Hampel 2024-03-08 11:06:53 -0500
  • 854a856c39 improvements from @wentzell Alexander Hampel 2024-03-08 09:11:07 -0500
  • 20e94df2e0 [build] fix intel f2py build of elk converter Alexander Hampel 2024-03-07 15:44:31 -0500
  • c2fcb83ac1 Disable notes about C++ ABI changes when using gcc Nils Wentzell 2024-03-06 10:43:32 -0500
  • ae8d373c72 Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable Nils Wentzell 2024-03-05 10:52:20 -0500
  • 196b7a4d9f [cmake] Fix naming in easybuild template file Nils Wentzell 2024-03-05 10:25:02 -0500
  • a3a49e514a Update macos build instructions in Jenkinsfile and build.yml Thomas Hahn 2024-03-05 10:11:26 -0500
  • eaa7c43551 Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable Nils Wentzell 2024-03-04 17:59:48 -0500
  • 44580aad29 Additional corrections to 8d850803 Nils Wentzell 2024-03-04 17:51:58 -0500
  • 9c6917526c [cmake] Do not define DEBUG macros for RelWithDebInfo builds Nils Wentzell 2024-03-04 17:25:14 -0500
  • 7bac90fdcb [cmake] Correct target file inclusion PATH to be absolute Nils Wentzell 2024-03-01 13:55:40 -0500
  • 8d850803cb [cmake] Only use GNUInstallDirs for LIBDIR Nils Wentzell 2024-03-01 13:55:33 -0500
  • e92057573d [cmake] Fix target inclusion directory to use GNUInstallDirs Nils Wentzell 2024-03-01 10:37:51 -0500
  • 1ac5c875e4 [cmake] Use unstable branch of cpp2py Thomas Hahn 2024-02-28 16:10:12 -0500
  • d202f698fe [cmake] Minor improvements in top-level CMakeLists.txt Nils Wentzell 2024-02-27 12:19:10 -0500
  • 3e1a77116e [cmake] Consistently use GNUInstallDirs for install commands Nils Wentzell 2024-02-27 12:06:45 -0500
  • b355173cf1
    [feat] improved standard behavior of block struct (#248) Alexander Hampel 2024-02-26 14:50:24 -0500
  • 8a5301961e [feat] improved standard behavior of block struct Alexander Hampel 2024-02-26 12:30:03 -0500
  • f6e53b6ef2 [jenkins] Add ubuntu-intel build Nils Wentzell 2024-02-16 11:56:00 -0500
  • d4d231786e jenkins: remove my email Dylan Simon 2024-02-09 13:42:47 -0500
  • 156f23e499 [fix] scipy.compress depr -> numpy.compress 3.1.x Alexander Hampel 2024-01-30 13:08:03 -0500
  • a4565a1b34 Set proper GNU install dirs also in env vars file Nils Wentzell 2024-01-30 10:55:59 -0500
  • f6a2e9802a [cmake] Use GNUInstallDirs to obtain installation directories Nils Wentzell 2024-01-30 10:51:58 -0500
  • b36b136744 [fix] incorrect numpy data type for Max OS ARM Alexander Hampel 2023-10-24 16:14:20 -0400
  • 39e97257df [fix] scipy.compress depr -> numpy.compress Alexander Hampel 2024-01-22 15:13:44 -0500
  • c48a51c7e7 [build] fix MacOS X build: add ninja as req Thomas Hahn 2024-01-25 16:50:04 -0500
  • 3cf71970a5
    [build] fix MacOS X build: add ninja as req Thomas Hahn 2024-01-25 16:50:04 -0500
  • f0931a921f Add ninja to requirments.txt Thomas Hahn 2024-01-25 16:04:38 -0500
  • 9de4004e99 Add ninja as a requirement to ghactions Thomas Hahn 2024-01-25 13:51:47 -0500
  • a2a2e627ba Fix output of meson logs Thomas Hahn 2024-01-25 12:46:21 -0500
  • b7b81aa074 Print meson build logs in github actions Thomas Hahn 2024-01-25 11:21:00 -0500
  • 194cc57714 [fix] scipy.compress depr -> numpy.compress Alexander Hampel 2024-01-22 15:13:44 -0500
  • 4951b15fa4 [feat] allow dc_imp to be a triqs Gf object (freq dependent) Alexander Hampel 2023-12-12 12:32:10 -0500
  • e3b947aee8 [cmake] Set policy CMP0144 to new Nils Wentzell 2023-12-06 16:47:17 -0500
  • 1a7a9af4e7 Fix typo in Jenkinsfile Nils Wentzell 2023-12-05 16:33:29 -0500
  • 373d30ab61 Bump actions/checkout from 2 to 4 Henri Menke 2023-10-31 19:17:25 +0100
  • 99b65a348b Fix settings environment variables Henri Menke 2023-10-31 19:01:20 +0100
  • 6b2d9b2bfb Allow manual dispatch and triggering action from other workflow Henri Menke 2023-10-23 16:36:00 +0200
  • 2c70bdfada Prevent unintentional parallelization in OpenBLAS Henri Menke 2023-10-16 09:54:59 +0200
  • 2e3e7d7feb Use ccache to speed up compilation Henri Menke 2023-10-13 13:35:03 +0200
  • c54f346ba3 [build] py312 add setuptools and meson as explicit dep for f2py Alexander Hampel 2023-10-24 16:16:30 -0400
  • bd88140192 [fix] incorrect numpy data type for Max OS ARM Alexander Hampel 2023-10-24 16:14:20 -0400
  • 0e951639e6
    Update sumk_dft_transport.py Germán Blesio 2023-10-09 17:11:13 +0200
  • 8d29fb77fb
    Update sumk_dft_transport.py Germán Blesio 2023-10-05 14:35:19 +0200
  • 57863d6529
    Update sumk_dft_transport.py Germán Blesio 2023-10-05 11:15:51 +0200
  • 29212fc973
    Update sumk_dft_transport.py Germán Blesio 2023-10-04 14:50:04 +0200
  • 2c485ba89f
    Update sumk_dft_transport.py Germán Blesio 2023-10-04 14:36:21 +0200
  • fafd7a2229
    Update sumk_dft_transport.py Germán Blesio 2023-10-04 14:12:51 +0200
  • 1bb376c7ed
    Update sumk_dft_transport.py Germán Blesio 2023-10-04 13:55:56 +0200
  • ab04e46ebf [build] add packaging directory to cmake Alexander Hampel 2023-09-27 13:44:47 -0400
  • f4fb3278ee [cmake] Run Debug checks also in RelWithDebInfo build mode Nils Wentzell 2023-09-27 11:12:45 -0400