Alexander Hampel
f57080a6af
[vasp] read fermi from vasp h5 archive and write deltaN to vasp h5 archive
2024-10-23 15:17:51 +02:00
aichhorn
d810576024
Allow for comment lines in SRC_templates (newer Wien2k versions)
2024-09-19 16:10:20 +02:00
Xiao Jiang
fafd625879
Update readElkfiles.py
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During the Elk conversion process, two files, SYMCRYS.OUT and LATTICE.OUT, need to be read. However, after the Elk calculation is completed, there are some blank lines in these files, which leads to recognition failure of readElkfiles.py. By using line.strip(), non-blank lines can be directly read.
2024-09-09 20:02:13 +02:00
Nils Wentzell
b002037ac4
Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable
2024-09-09 12:48:57 -04:00
Nils Wentzell
2f91939baa
Track app4triqs history after squash
2024-09-09 12:48:29 -04:00
Nils Wentzell
e6159779bb
Merge remote-tracking branch 'app4triqs-remote/3.3.x' into unstable
2024-09-09 12:48:03 -04:00
Nils Wentzell
6e48818d2f
[jenkins] Synchronize jenkinsfile with triqs
2024-09-09 11:10:54 -04:00
Nils Wentzell
bbd45fb123
[cmake] Set cmake policies to current cmake version
2024-09-06 11:58:48 -04:00
Nils Wentzell
b07a3de46c
[jenkins] For osx builds use gcc14 and python 3.12
2024-09-05 15:35:06 -04:00
Nils Wentzell
8c22390c9c
[doc] Update changelog for 3.3.1
2024-09-03 15:25:35 -04:00
Nils Wentzell
75f431c0b6
[cmake] Bump Version number to 3.3.1
2024-09-03 15:25:30 -04:00
Nils Wentzell
9162020617
[cmake] Use PROJECT_VERSION in conda/meta.yaml.in file
2024-09-03 15:25:22 -04:00
phibeck
eb9ef76f48
adding comments regarding PR #246
2024-08-16 11:54:36 -04:00
Germán Blesio
d1f1716f2c
Update sumk_dft_transport.py
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Allow calc_inverse_mass for both basis
2024-08-16 11:54:36 -04:00
Germán Blesio
90c4dfc72b
Update sumk_dft_transport.py
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Raman conductivity in atomic units.
2024-08-16 11:54:36 -04:00
Germán Blesio
8bcda33018
Update sumk_dft_transport.py
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Add optic_kappa to conductivity_and_seebeck
2024-08-16 11:54:36 -04:00
Germán Blesio
e2507ad965
Update sumk_dft_transport.py
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Implement Raman in conductivity_and_seebeck function.
2024-08-16 11:54:36 -04:00
Germán Blesio
1919aa7ed7
Update sumk_dft_transport.py
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Include Raman in transport_distribution
2024-08-16 11:54:36 -04:00
Germán Blesio
0e1e767593
Update sumk_dft_transport.py
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Add raman_vertex function
2024-08-16 11:54:36 -04:00
Germán Blesio
3f58f5eb9b
Update sumk_dft_transport.py
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inverse_mass as second derivative of Wannier Hamiltonian
2024-08-16 11:54:36 -04:00
phibeck
969cc54fdd
cleaning up of optics part using wannierberri
2024-08-15 14:38:41 -04:00
Nils Wentzell
71dc824780
Update example API to include serialization function
2024-08-14 16:52:17 -04:00
Alexander Hampel
12a80e96bf
[doc] update list of DFT codes on landing page
2024-08-14 16:10:51 -04:00
Nils Wentzell
6e2428ef20
[cmake] Update Cpp2Py branch to main and bump version req
2024-08-13 17:33:13 -04:00
Alexander Hampel
6424567335
[feat] use new .values() functionality of meshes
2024-08-13 09:06:38 -04:00
Nils Wentzell
80f1ebe965
Fix serialization example
2024-08-07 16:52:55 -04:00
phibeck
0aab50a923
Changes in WB and adjustment of error message
2024-07-17 12:47:53 -04:00
Nils Wentzell
d1f118af09
Use scipy.integrate.simpson instead of scipy.integrate.simps ( #255 )
2024-07-01 12:50:33 +02:00
Nils Wentzell
f134fc8fa3
Replace numpy.lib.pad with numpy.pad
2024-06-21 12:01:14 -04:00
Nils Wentzell
792abcb710
Fix compatibility against numpy 2.0
2024-06-21 11:47:39 -04:00
Chia-Nan Yeh
b8a667b3a1
read wannier centres and symmetry kpath from w90 ( #253 )
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This PR/ commit adds two new features to the w90 converter stored to the h5 archive:
1. Centres of Wannier functions: This can be obtained using the `read_wannier90_centres()` function. This would also be useful if one wants to shift Wannier centres back to the home unit cells on-the-fly in `dft_tool`.
2. High-symmetry k-path for band structure: This can be obtained using the `read_wannier90_symm_kpath()` function.
changes:
* read wannier centres and symmetry kpath from w90
* [fix] w90convert test after fix for kpt_basis stor
---------
Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
2024-06-03 15:00:01 -04:00
Nils Wentzell
79789512bf
Squash app4triqs/3.3.x to reduce skeleton history when tracking
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Co-authored-by: Dylan Simon <dylan@dylex.net>
Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
2024-05-31 17:29:52 -04:00
Nils Wentzell
96110d2d4d
[ghactions] Allow both unstable and release branch builds
2024-05-31 12:37:00 -04:00
Alexander Hampel
a87276b6c4
[feat] add option to use DLR mesh in Sumk ( #254 )
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allow using the MeshDLRImFreq to be used as general Sumk mesh during the DMFT loop for all functions.
2024-05-26 20:35:41 -04:00
Alexander Hampel
756761acde
[doc] prepare changelog for 3.3.0
2024-05-17 11:11:25 -04:00
Alexander Hampel
8fb0bc3229
[cmake] fix 9c934e5
2024-05-16 12:24:36 -04:00
Nils Wentzell
9c934e56f0
[cmake] Remove C as a project language
2024-05-15 15:41:59 -04:00
Nils Wentzell
e485440ed9
Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable
2024-05-15 15:41:36 -04:00
Nils Wentzell
f0f0789b45
Remove redundant sys.path insertion in conf.py.in
2024-05-14 15:07:39 -04:00
Nils Wentzell
81113522b2
[cmake] Bump Version number to 3.3
2024-05-14 15:07:21 -04:00
Alexander Hampel
ee6612c00b
[cmake] Bump Version number to 3.3
2024-05-13 12:02:44 -04:00
Alexander Hampel
10bf947083
[feat] introduce dc_imp_dyn for dynamic part of interaction
2024-05-13 12:00:37 -04:00
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
Nils Wentzell
1ade83c9ee
[actions] Bump actions/cache restore/save to version 4
2024-04-23 14:27:42 -04:00
Nils Wentzell
ae4b92803a
[cmake] Remove C as a project language
2024-04-19 11:24:55 -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
