dft_tools

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v1.0

b9ed39d59a [style] remove trailing whitespace unstable the-hampel 2025-03-03 14:47:09 +01:00
56501b05c5 [refactor] simplify put_sigma remove unused vars the-hampel 2025-03-03 14:46:12 +01:00
abd959131b [doc] small fix to SVO tutorial label of plot doc_vasp_6.5.0 the-hampel 2025-02-21 14:07:02 +01:00
3c2821fd85

Doc updates for the new VASP interface in version 6.5.0 (#269) Alexander Hampel 2025-02-21 13:28:41 +01:00
45db76f559 [doc] updates to CSC NiO example with VASP the-hampel 2025-02-20 15:01:16 +01:00
511589c0d5 [fix] fixes for latest dfttools version the-hampel 2025-02-20 12:08:36 +01:00
24d102465b [doc] NiO VASP CSC tutorial updates for new interface the-hampel 2025-02-19 20:09:15 +01:00
bd039be7b2 [doc] update VASP SVO tutorial for new interface features the-hampel 2025-02-19 14:19:35 +01:00
dbbbf020fa [doc] update VASP interface doc for new interface features the-hampel 2025-02-19 14:18:51 +01:00
7b8b3dd055 [fix] volume of tetrahedra is called volt not vtet, and DOS routine expects a long in C, enforce dtype of itet the-hampel 2025-02-19 11:47:46 +01:00
8392c50872 [build] fixes for CMP0175 in cmake 3.31 the-hampel 2025-02-17 19:54:01 +01:00
4b018a25f3 [fix] issue 266: unicode characters in elk files (#267) 3.3.x Alexander Hampel 2025-02-05 14:38:36 +01:00
9e14ae694e

[fix] issue 266: unicode characters in elk files (#267) Alexander Hampel 2025-02-05 14:38:36 +01:00
2a8acf45a3

new VASP 6.5.0 hdf5 support capability (#262) Alexander Hampel 2025-01-09 20:44:31 +01:00
2b2b86846c revert auto formatting from prev commits dev_vasp_h5 the-hampel 2025-01-09 14:11:50 +01:00
de701d17af use IBZ kpoint list for writing GAMMA vaspgamma.h5 the-hampel 2024-11-19 12:15:49 +01:00
d4b129f51b Symmetric DFT implementation - 2 Dario Fiore Mosca 2024-11-15 11:26:11 +01:00
8c66f1c04d Symmetric DFT implementation Dario Fiore Mosca 2024-11-12 15:22:25 +01:00
c8fd1e446a update new vasp h5 interface to new structure the-hampel 2024-10-23 15:18:27 +02:00
4b7f63dcea write deltaN only to vasp h5 if present, write to GAMMA text file only for old interface Alexander Hampel 2024-07-10 14:18:19 -04:00
d67d70d7b5 fix read error for tetrahedron data and eigs properties Alexander Hampel 2024-07-10 13:57:09 -04:00
27a2586089 add missing os import Alexander Hampel 2024-07-10 12:47:23 -04:00
5ed0ef6da9 Reading vasptriqs.h5 file; reading GAMMA file for non-collinear full csc Dario Fiore Mosca 2024-05-06 10:30:17 +02:00
a33dfba1bf [vasp] read fermi from vasp h5 archive and write deltaN to vasp h5 archive Alexander Hampel 2024-04-19 12:02:08 -04:00
54918d74ba [ghactions] For pull_request events use target branch name in the triqs clone command Nils Wentzell 2024-11-15 11:49:03 -05:00
b97eb29f3e [ghactions] Install meson Nils Wentzell 2024-11-13 15:33:44 -05:00
9a2f64e070 Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable Nils Wentzell 2024-11-13 15:04:22 -05:00
c3d525fb13

Update runner images and compiler version (#16) Thomas Hahn 2024-09-30 15:34:14 -04:00
d810576024 Allow for comment lines in SRC_templates (newer Wien2k versions) aichhorn 2024-09-16 14:29:58 +02:00
c19cbe7971 Allow for comment lines in SRC_templates (newer Wien2k versions) aichhorn 2024-09-16 14:29:58 +02:00
73dd265f94 [jenkins] Synchronize Dockerfile with unstable 3.2.x Nils Wentzell 2024-09-13 10:56:23 -04:00
011f69de57 Use scipy.integrate.simpson instead of scipy.integrate.simps (#255) Nils Wentzell 2024-07-01 06:50:33 -04:00
4ea86b4bdb [ghactions] Always build against respective TRIQS branch Nils Wentzell 2024-09-10 12:59:43 -04:00
0108b39c83 [jenkins] For osx builds use gcc14 and python 3.12 Nils Wentzell 2024-09-05 15:35:06 -04:00
89434044aa Merge remote-tracking branch 'app4triqs-remote/3.3.x' into 3.3.x Nils Wentzell 2024-09-10 12:30:47 -04:00
32342c7e5b [jenkins] For osx builds use gcc14 and python 3.12 Nils Wentzell 2024-09-05 15:35:06 -04:00
fafd625879 Update readElkfiles.py Xiao Jiang 2024-09-04 17:19:56 +08:00
dcb47d6e27 Update readElkfiles.py Xiao Jiang 2024-09-04 17:19:56 +08:00
b002037ac4 Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable Nils Wentzell 2024-09-09 12:48:57 -04:00
2f91939baa Track app4triqs history after squash Nils Wentzell 2024-09-09 12:48:29 -04:00
e6159779bb Merge remote-tracking branch 'app4triqs-remote/3.3.x' into unstable Nils Wentzell 2024-09-09 12:48:03 -04:00
6e48818d2f [jenkins] Synchronize jenkinsfile with triqs Nils Wentzell 2024-09-09 11:10:54 -04:00
bbd45fb123 [cmake] Set cmake policies to current cmake version Nils Wentzell 2024-09-06 11:58:48 -04:00
b07a3de46c [jenkins] For osx builds use gcc14 and python 3.12 Nils Wentzell 2024-09-05 15:35:06 -04:00
ca6b11ce39 Replace numpy.lib.pad with numpy.pad Nils Wentzell 2024-06-21 12:01:06 -04:00
c833b25633 Fix compatibility against numpy 2.0 Nils Wentzell 2024-06-21 11:47:39 -04:00
8c22390c9c [doc] Update changelog for 3.3.1 Nils Wentzell 2024-09-03 13:55:45 -04:00
75f431c0b6 [cmake] Bump Version number to 3.3.1 Nils Wentzell 2024-09-03 13:55:35 -04:00
9162020617 [cmake] Use PROJECT_VERSION in conda/meta.yaml.in file Nils Wentzell 2024-09-03 13:55:16 -04:00
f3a0d611ff [doc] Update changelog for 3.3.1 3.3.1 Nils Wentzell 2024-09-03 13:55:45 -04:00
f9d392e41d [cmake] Bump Version number to 3.3.1 Nils Wentzell 2024-09-03 13:55:35 -04:00
f11a376b92 [cmake] Use PROJECT_VERSION in conda/meta.yaml.in file Nils Wentzell 2024-09-03 13:55:16 -04:00
eb9ef76f48 adding comments regarding PR #246 phibeck 2024-08-16 10:40:35 -04:00
d1f1716f2c Update sumk_dft_transport.py Germán Blesio 2023-10-09 17:11:13 +02:00
90c4dfc72b Update sumk_dft_transport.py Germán Blesio 2023-10-05 14:35:19 +02:00
8bcda33018 Update sumk_dft_transport.py Germán Blesio 2023-10-05 11:15:51 +02:00
e2507ad965 Update sumk_dft_transport.py Germán Blesio 2023-10-04 14:50:04 +02:00
1919aa7ed7 Update sumk_dft_transport.py Germán Blesio 2023-10-04 14:36:21 +02:00
0e1e767593 Update sumk_dft_transport.py Germán Blesio 2023-10-04 14:12:51 +02:00
3f58f5eb9b Update sumk_dft_transport.py Germán Blesio 2023-10-04 13:55:56 +02:00
7f4cb056c1 cleaning up of optics part using wannierberri phibeck 2024-08-15 14:12:14 -04:00
969cc54fdd cleaning up of optics part using wannierberri phibeck 2024-08-15 14:12:14 -04:00
71dc824780 Update example API to include serialization function Nils Wentzell 2024-08-14 16:52:17 -04:00
9070a57575 [doc] update list of DFT codes on landing page Alexander Hampel 2024-08-14 16:10:51 -04:00
12a80e96bf [doc] update list of DFT codes on landing page Alexander Hampel 2024-08-14 16:10:51 -04:00
6e2428ef20 [cmake] Update Cpp2Py branch to main and bump version req Nils Wentzell 2024-08-13 17:33:13 -04:00
6424567335 [feat] use new .values() functionality of meshes Alexander Hampel 2024-08-13 09:06:38 -04:00
80f1ebe965 Fix serialization example Nils Wentzell 2024-08-07 16:52:55 -04:00
0aab50a923 Changes in WB and adjustment of error message phibeck 2024-07-17 10:30:09 -04:00
a385cc3861 Use scipy.integrate.simpson instead of scipy.integrate.simps (#255) Nils Wentzell 2024-07-01 06:50:33 -04:00
d1f118af09

Use scipy.integrate.simpson instead of scipy.integrate.simps (#255) Nils Wentzell 2024-07-01 06:50:33 -04:00
f134fc8fa3 Replace numpy.lib.pad with numpy.pad Nils Wentzell 2024-06-21 12:01:06 -04:00
3ff06e51e2 Replace numpy.lib.pad with numpy.pad Nils Wentzell 2024-06-21 12:01:06 -04:00
1753594cfd Fix compatibility against numpy 2.0 Nils Wentzell 2024-06-21 11:47:39 -04:00
792abcb710 Fix compatibility against numpy 2.0 Nils Wentzell 2024-06-21 11:47:39 -04:00
b8a667b3a1

read wannier centres and symmetry kpath from w90 (#253) Chia-Nan Yeh 2024-06-03 15:00:01 -04:00
79789512bf Squash app4triqs/3.3.x to reduce skeleton history when tracking Nils Wentzell 2022-02-17 16:58:35 -05:00
96110d2d4d [ghactions] Allow both unstable and release branch builds Nils Wentzell 2024-05-31 12:37:00 -04:00
b58f676d02 [feat] add option to use DLR mesh in Sumk (#254) 3.3.0 Alexander Hampel 2024-05-26 20:35:41 -04:00
a87276b6c4

[feat] add option to use DLR mesh in Sumk (#254) Alexander Hampel 2024-05-26 20:35:41 -04:00
756761acde [doc] prepare changelog for 3.3.0 Alexander Hampel 2024-05-17 11:11:25 -04:00
8fb0bc3229 [cmake] fix 9c934e5 Alexander Hampel 2024-05-16 12:24:36 -04:00
9c934e56f0 [cmake] Remove C as a project language Nils Wentzell 2024-05-15 15:41:59 -04:00
e485440ed9 Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable Nils Wentzell 2024-05-15 15:41:36 -04:00
f0f0789b45 Remove redundant sys.path insertion in conf.py.in Nils Wentzell 2024-05-14 15:07:39 -04:00
81113522b2 [cmake] Bump Version number to 3.3 Nils Wentzell 2024-05-14 15:07:21 -04:00
ee6612c00b [cmake] Bump Version number to 3.3 Alexander Hampel 2024-05-13 12:02:44 -04:00
10bf947083 [feat] introduce dc_imp_dyn for dynamic part of interaction Alexander Hampel 2024-05-13 12:00:37 -04:00
8f5a3b850c [build] add ver 3.3.0 changelog Alexander Hampel 2024-05-07 20:49:35 -04:00
320bbb5342 [build] prepare 3.2.1 bugfix release Alexander Hampel 2024-04-24 11:52:26 -04:00
32ee58ae1d [fix] remove constrains on mpi size with vasp again Alexander Hampel 2024-04-30 10:54:43 -04:00
3d50d127b5 [fix] remove constrains on mpi size with vasp again Alexander Hampel 2024-04-30 10:54:43 -04:00
4942821f45 [build] prepare 3.2.1 bugfix release 3.2.1 Alexander Hampel 2024-04-24 11:52:26 -04:00
1ade83c9ee [actions] Bump actions/cache restore/save to version 4 Nils Wentzell 2024-04-23 14:27:42 -04:00
ae4b92803a [cmake] Remove C as a project language Nils Wentzell 2024-04-19 11:23:50 -04:00
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 -04:00
48efe10950 [feat] allow dict/np.ndarrays input in symm_deg_gf Alexander Hampel 2024-04-10 17:46:11 -04:00
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 -04:00
0eda780024 [doc] fix typo in doi id of DC function Alexander Hampel 2024-04-09 09:55:02 -04:00
5aba02768b [doc] fix typo in doi id of DC function Alexander Hampel 2024-04-09 09:55:02 -04:00