Nils Wentzell
5554e72e35
Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable
2025-04-21 13:39:51 -04:00
Nils Wentzell
dfbe7922d3
Remove CPLUS_INCLUDE_VARS and LIBRARY_PATH from modulefile.in, should be propagated through cmake targets
2025-04-21 13:37:36 -04:00
Nils Wentzell
13a3cfdce1
[cmake] Remove CPLUS_INCLUDE_VARS and LIBRARY_PATH from vars.sh.in, should be propagated through cmake targets
2025-04-21 13:37:36 -04:00
Nils Wentzell
4eab58f3ee
[jenkins] Run apt-get update before apt-get install
2025-04-21 13:37:36 -04:00
jmmshn
92158ae3ac
ignore pycache stuff
2025-04-21 14:29:43 +02:00
jmmshn
dc5234fb7b
raise if dichotomy fails
2025-04-21 14:29:43 +02:00
the-hampel
bb9567aa64
[doc] add measure_density_matrix to all cthyb tutorial using tail_fit
2025-04-16 09:33:27 +02:00
Thomas Hahn
d61b2c6697
Remove LDFLAGS from macos builds
2025-03-14 14:55:43 -04:00
the-hampel
b9ed39d59a
[style] remove trailing whitespace
2025-03-03 14:47:09 +01:00
the-hampel
56501b05c5
[refactor] simplify put_sigma remove unused vars
2025-03-03 14:46:12 +01:00
Alexander Hampel
3c2821fd85
Doc updates for the new VASP interface in version 6.5.0 ( #269 )
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* [doc] update VASP interface doc for new interface features
* [doc] update VASP SVO tutorial for new interface features
* [doc] NiO VASP CSC tutorial updates for new interface
* [fix] fixes for latest dfttools version
* [doc] updates to CSC NiO example with VASP
2025-02-21 13:28:41 +01:00
the-hampel
7b8b3dd055
[fix] volume of tetrahedra is called volt not vtet, and DOS routine expects a long in C, enforce dtype of itet
2025-02-19 11:47:46 +01:00
the-hampel
8392c50872
[build] fixes for CMP0175 in cmake 3.31
2025-02-17 19:54:01 +01:00
Alexander Hampel
9e14ae694e
[fix] issue 266: unicode characters in elk files ( #267 )
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* replace unicode characters in elk files by ascii characters if present
2025-02-05 14:38:36 +01:00
Nils Wentzell
8a06e32951
[ghactions] Synchronize build.yml with nda
2025-01-30 16:49:41 -05:00
Alexander Hampel
2a8acf45a3
new VASP 6.5.0 hdf5 support capability ( #262 )
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* [vasp] read fermi from vasp h5 archive and write deltaN to vasp h5 archive
* Reading vasptriqs.h5 file; reading GAMMA file for non-collinear full csc
* fix read error for tetrahedron data and eigs properties
* write deltaN only to vasp h5 if present, write to GAMMA text file only for old interface
* support symmetries at DFT level in VASP
* 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
* add new svo converter test
---------
Co-authored-by: Dario Fiore Mosca <fiosca@Darios-MacBook-Air.local>
2025-01-09 20:44:31 +01:00
Nils Wentzell
26214429aa
[cmake] Fix add_custom_commands to be compliant with cmake 3.31
2024-11-22 10:48:24 -05:00
Nils Wentzell
b70af52c03
[ghactions] For pull_request events use target branch name in the triqs clone command
2024-11-15 11:55:45 -05:00
Nils Wentzell
54918d74ba
[ghactions] For pull_request events use target branch name in the triqs clone command
2024-11-15 11:52:02 -05:00
Nils Wentzell
b97eb29f3e
[ghactions] Install meson
2024-11-13 15:33:44 -05:00
Nils Wentzell
9a2f64e070
Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable
2024-11-13 15:04:22 -05:00
Thomas Hahn
c3d525fb13
Update runner images and compiler version ( #16 )
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* [ghactions] Update runner images and compiler version
2024-09-30 15:34:14 -04:00
aichhorn
d810576024
Allow for comment lines in SRC_templates (newer Wien2k versions)
2024-09-19 16:10:20 +02:00
Nils Wentzell
4ea86b4bdb
[ghactions] Always build against respective TRIQS branch
2024-09-10 12:59:43 -04:00
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
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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
...
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
