dft_tools

LCPQ/dft_tools

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final_cpp14_compat

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v1.0

44d791d90d update new vasp h5 interface to new structure dev_vasp_h5 the-hampel 2024-10-23 15:18:27 +0200
692bc85c9e 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 -0400
26b355ea40 fix read error for tetrahedron data and eigs properties Alexander Hampel 2024-07-10 13:57:09 -0400
6f47a72c4b add missing os import Alexander Hampel 2024-07-10 12:47:23 -0400
75fbb9cbdb Reading vasptriqs.h5 file; reading GAMMA file for non-collinear full csc Dario Fiore Mosca 2024-05-06 10:30:17 +0200
f57080a6af [vasp] read fermi from vasp h5 archive and write deltaN to vasp h5 archive Alexander Hampel 2024-04-19 12:02:08 -0400
d810576024 Allow for comment lines in SRC_templates (newer Wien2k versions) unstable aichhorn 2024-09-16 14:29:58 +0200
c19cbe7971 Allow for comment lines in SRC_templates (newer Wien2k versions) 3.3.x aichhorn 2024-09-16 14:29:58 +0200
73dd265f94 [jenkins] Synchronize Dockerfile with unstable 3.2.x Nils Wentzell 2024-09-13 10:56:23 -0400
011f69de57 Use scipy.integrate.simpson instead of scipy.integrate.simps (#255) Nils Wentzell 2024-07-01 06:50:33 -0400
0108b39c83 [jenkins] For osx builds use gcc14 and python 3.12 Nils Wentzell 2024-09-05 15:35:06 -0400
89434044aa Merge remote-tracking branch 'app4triqs-remote/3.3.x' into 3.3.x Nils Wentzell 2024-09-10 12:30:47 -0400
32342c7e5b [jenkins] For osx builds use gcc14 and python 3.12 Nils Wentzell 2024-09-05 15:35:06 -0400
fafd625879 Update readElkfiles.py Xiao Jiang 2024-09-04 17:19:56 +0800
dcb47d6e27 Update readElkfiles.py Xiao Jiang 2024-09-04 17:19:56 +0800
b002037ac4 Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable Nils Wentzell 2024-09-09 12:48:57 -0400
2f91939baa Track app4triqs history after squash Nils Wentzell 2024-09-09 12:48:29 -0400
e6159779bb Merge remote-tracking branch 'app4triqs-remote/3.3.x' into unstable Nils Wentzell 2024-09-09 12:48:03 -0400
6e48818d2f [jenkins] Synchronize jenkinsfile with triqs Nils Wentzell 2024-09-09 11:10:54 -0400
bbd45fb123 [cmake] Set cmake policies to current cmake version Nils Wentzell 2024-09-06 11:58:48 -0400
b07a3de46c [jenkins] For osx builds use gcc14 and python 3.12 Nils Wentzell 2024-09-05 15:35:06 -0400
ca6b11ce39 Replace numpy.lib.pad with numpy.pad Nils Wentzell 2024-06-21 12:01:06 -0400
c833b25633 Fix compatibility against numpy 2.0 Nils Wentzell 2024-06-21 11:47:39 -0400
48e16d0f5e

Update readElkfiles.py Xiao Jiang 2024-09-04 17:19:56 +0800
8c22390c9c [doc] Update changelog for 3.3.1 Nils Wentzell 2024-09-03 13:55:45 -0400
75f431c0b6 [cmake] Bump Version number to 3.3.1 Nils Wentzell 2024-09-03 13:55:35 -0400
9162020617 [cmake] Use PROJECT_VERSION in conda/meta.yaml.in file Nils Wentzell 2024-09-03 13:55:16 -0400
f3a0d611ff [doc] Update changelog for 3.3.1 3.3.1 Nils Wentzell 2024-09-03 13:55:45 -0400
f9d392e41d [cmake] Bump Version number to 3.3.1 Nils Wentzell 2024-09-03 13:55:35 -0400
f11a376b92 [cmake] Use PROJECT_VERSION in conda/meta.yaml.in file Nils Wentzell 2024-09-03 13:55:16 -0400
eb9ef76f48 adding comments regarding PR #246 phibeck 2024-08-16 10:40:35 -0400
d1f1716f2c Update sumk_dft_transport.py Germán Blesio 2023-10-09 17:11:13 +0200
90c4dfc72b Update sumk_dft_transport.py Germán Blesio 2023-10-05 14:35:19 +0200
8bcda33018 Update sumk_dft_transport.py Germán Blesio 2023-10-05 11:15:51 +0200
e2507ad965 Update sumk_dft_transport.py Germán Blesio 2023-10-04 14:50:04 +0200
1919aa7ed7 Update sumk_dft_transport.py Germán Blesio 2023-10-04 14:36:21 +0200
0e1e767593 Update sumk_dft_transport.py Germán Blesio 2023-10-04 14:12:51 +0200
3f58f5eb9b Update sumk_dft_transport.py Germán Blesio 2023-10-04 13:55:56 +0200
5c87dec2e4 adding comments regarding PR #246 phibeck 2024-08-16 10:40:35 -0400
dd7001a89a Update sumk_dft_transport.py Germán Blesio 2023-10-09 17:11:13 +0200
4711e1d4b0 Update sumk_dft_transport.py Germán Blesio 2023-10-05 14:35:19 +0200
6dde56d1c5 Update sumk_dft_transport.py Germán Blesio 2023-10-05 11:15:51 +0200
297e4ecd98 Update sumk_dft_transport.py Germán Blesio 2023-10-04 14:50:04 +0200
a2f5d986cf Update sumk_dft_transport.py Germán Blesio 2023-10-04 14:36:21 +0200
dc45b601c1 Update sumk_dft_transport.py Germán Blesio 2023-10-04 14:12:51 +0200
0aeb54296c Update sumk_dft_transport.py Germán Blesio 2023-10-04 13:55:56 +0200
7f4cb056c1 cleaning up of optics part using wannierberri phibeck 2024-08-15 14:12:14 -0400
969cc54fdd cleaning up of optics part using wannierberri phibeck 2024-08-15 14:12:14 -0400
0120c2bf78 cleaning up of optics part using wannierberri phibeck 2024-08-15 14:12:14 -0400
71dc824780 Update example API to include serialization function Nils Wentzell 2024-08-14 16:52:17 -0400
9070a57575 [doc] update list of DFT codes on landing page Alexander Hampel 2024-08-14 16:10:51 -0400
12a80e96bf [doc] update list of DFT codes on landing page Alexander Hampel 2024-08-14 16:10:51 -0400
6e2428ef20 [cmake] Update Cpp2Py branch to main and bump version req Nils Wentzell 2024-08-13 17:33:13 -0400
6424567335 [feat] use new .values() functionality of meshes Alexander Hampel 2024-08-13 09:06:38 -0400
80f1ebe965 Fix serialization example Nils Wentzell 2024-08-07 16:52:55 -0400
0aab50a923 Changes in WB and adjustment of error message 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
a385cc3861 Use scipy.integrate.simpson instead of scipy.integrate.simps (#255) 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
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
79789512bf Squash app4triqs/3.3.x to reduce skeleton history when tracking Nils Wentzell 2022-02-17 16:58:35 -0500
96110d2d4d [ghactions] Allow both unstable and release branch builds Nils Wentzell 2024-05-31 12:37:00 -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 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