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Author SHA1 Message Date
the-hampel
6a893840ee use IBZ kpoint list for writing GAMMA vaspgamma.h5 
* use IBZ kpoint list for writing GAMMA vaspgamma.h5
* make vaspgamma.h5 default
* write n_k_ibz into dft_misc_input so in can be used inside of sumk
* write n_k_ibz into seed.ctrl json file
* change ref h5 files for VASP tests by adding n_k_ibz
* add new svo converter test
 2024-11-19 12:38:07 +01:00
Nils Wentzell
13d975bdf7 [ghactions] For pull_request events use target branch name in the triqs clone command 2024-11-15 11:51:53 -05:00
Dario Fiore Mosca
f695c554a3 Symmetric DFT implementation - 2 2024-11-15 11:26:11 +01:00
Dario Fiore Mosca
7e99a2f291 Symmetric DFT implementation 2024-11-12 15:22:25 +01:00
the-hampel
44d791d90d update new vasp h5 interface to new structure 2024-10-23 15:18:27 +02:00
Alexander Hampel
692bc85c9e write deltaN only to vasp h5 if present, write to GAMMA text file only for old interface 2024-10-23 15:17:51 +02:00
Alexander Hampel
26b355ea40 fix read error for tetrahedron data and eigs properties 2024-10-23 15:17:51 +02:00
Alexander Hampel
6f47a72c4b add missing os import 2024-10-23 15:17:51 +02:00
Dario Fiore Mosca
75fbb9cbdb Reading vasptriqs.h5 file; reading GAMMA file for non-collinear full csc 2024-10-23 15:17:51 +02:00
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 
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 
Allow calc_inverse_mass for both basis
 2024-08-16 11:54:36 -04:00
Germán Blesio
90c4dfc72b Update sumk_dft_transport.py 
Raman conductivity in atomic units.
 2024-08-16 11:54:36 -04:00
Germán Blesio
8bcda33018 Update sumk_dft_transport.py 
Add optic_kappa to conductivity_and_seebeck
 2024-08-16 11:54:36 -04:00
Germán Blesio
e2507ad965 Update sumk_dft_transport.py 
Implement Raman in conductivity_and_seebeck function.
 2024-08-16 11:54:36 -04:00
Germán Blesio
1919aa7ed7 Update sumk_dft_transport.py 
Include Raman in transport_distribution
 2024-08-16 11:54:36 -04:00
Germán Blesio
0e1e767593 Update sumk_dft_transport.py 
Add raman_vertex function
 2024-08-16 11:54:36 -04:00
Germán Blesio
3f58f5eb9b Update sumk_dft_transport.py 
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) 
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 
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) 
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