Nils Wentzell
912971297e
Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable
2023-06-07 16:42:28 -04:00
Nils Wentzell
17e0ef69e8
[doc] Include plot source by default
2023-06-07 16:34:48 -04:00
Nils Wentzell
8afb22b7bf
[doc] Update conf.py to not show source-links and format links by default
2023-06-07 16:19:26 -04:00
Nils Wentzell
6e7064b669
[doc] Update sphinxext.numpydoc.plot_directive to latest version
2023-06-07 16:18:59 -04:00
Alexander Hampel
89f72dee02
[fix] update mpi.all_reduce calls 52bccac
2023-06-02 10:51:48 -04:00
Alexander Hampel
b2271d578e
[fix] U_matrix renamed to U_matrix_slater e7310c8
2023-06-02 10:15:29 -04:00
Nils Wentzell
beb9fc6fc6
Changes to restore compatibility with gf v2 triqs developments
2023-05-25 09:57:20 -04:00
Alexander Hampel
095f8a0b6a
fix: np.int / np.float / np. complex are depracted (np v1.20) / removed (np v1.24)
2023-01-23 15:40:57 -05:00
Alexander Hampel
1c3e88fcfe
fix: add backward compatibility layer for dft_code flag
2023-01-23 15:00:47 -05:00
AlynJ
c202286341
Elk Transport code and subsequent updates ( #229 )
...
* elk-transport
* minor updates
* specify explicitly fortran compiler and python exe in CMAKE
Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
2023-01-04 17:16:57 -05:00
Alexander Hampel
24bafcf43c
add triqs logos to skeleton and include ico in install directive of doc
2022-11-30 17:31:59 -05:00
Alexander Hampel
f8153c2134
[fix] orb_names is deprecated in h_int_ methods
2022-11-18 17:14:05 -05:00
Alexander Hampel
2497484626
start changelog for unstable and fix python test
2022-07-07 09:33:16 -04:00
Alexander Hampel
7d02483a54
change NiO tutorial scripts to reflect changes to sumk
2022-04-22 18:29:38 -04:00
mmerkel
0b72ad7fce
Updated W90 converter: bug fixes for SOC, code restructured, more tests for add_lambda and bloch_basis
2022-04-15 10:51:37 -04:00
Alexander Hampel
2d7a5748d8
automatically use version number set by cmake in doc
2022-03-10 13:35:14 -05:00
Alexander Hampel
d2f7326a80
automatically use version number set by cmake in doc
2022-03-10 13:25:16 -05:00
Alexander Hampel
320b2d2dfd
remove gf_struct_flatten function and replace with triqs version
2022-03-09 09:15:10 -05:00
Hermann Schnait
d28fe3c1ef
Update Changelog
2022-03-09 12:23:54 +01:00
Alexander Hampel
c4db7e6867
update documentation to use autosummary
...
* remove manual module reference files
* move hdf5 structure reference to guide
* fix various doc strings
* remove very old update_archive python script for triqs 1.2
* refine main documentation.rst file -> better overview
2022-03-02 14:13:12 -05:00
Alexander Hampel
9a512320d2
update changelog for 3.1.x
2022-03-01 17:32:26 -05:00
Nils Wentzell
58298e35ea
Merge remote-tracking branch 'app4triqs-remote/3.1.x' into unstable
2022-02-28 15:18:51 -05:00
Nils Wentzell
125eddfa7c
[doc] Minor formatting correction in doc/documentation.rst
2022-02-28 11:57:08 -05:00
Nils Wentzell
b5a85e3034
Squash app4triqs/3.1.x to reduce skeleton history when tracking
...
Co-authored-by: Dylan Simon <dylan@dylex.net>
Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
2022-02-17 17:04:28 -05:00
Alexander Hampel
8362b69e28
properly load module and add toctree for class generation
2022-02-17 16:42:44 -05:00
Alexander Hampel
d9c66bf77f
enable autosummary in sphinx
2022-02-17 16:42:44 -05:00
Nils Wentzell
157d5d2549
[doc] Update Changelog for 3.1.0
2022-02-07 17:06:18 -05:00
Alexander Hampel
b16374be5f
add init_dmftpr to cmake lists and adapt documentation
2021-11-09 08:27:04 -05:00
Alexander Hampel
da260535d2
fix package information in doc installation and some broken links
2021-09-30 12:17:50 -04:00
phibeck
2d6f66cbb8
Update Documentation of W90 Converter
2021-09-28 14:32:30 -04:00
Alexander Hampel
772120979a
add logos for Flatiron and Simons Foundation
2021-09-17 15:53:45 -04:00
Alexander Hampel
29c7c337b1
merge latest app4trqs skeleton changes
2021-09-17 14:24:22 -04:00
Nils Wentzell
e2332d4de6
[doc] Make sure to install ttf, woff2 and eot files
2021-08-18 16:45:44 -04:00
Alexander Hampel
17eee7a13d
final version of the new rtd design update
2021-08-18 16:29:33 -04:00
Alexander Hampel
a06301304f
change to read the docs sphinx theme
2021-08-18 16:29:33 -04:00
Alexander Hampel
f66848f303
fix Vasp INCAR for NiO example
2021-08-16 12:58:22 -04:00
Alexander Hampel
a1b5421864
fix for python binary, c order for arrays, and NiO tutorial
2021-08-16 12:51:55 -04:00
Jonathan Karp
6fc01806d0
update SVO tutorial for dft tools 3
...
I changed the expression for gf_struct so that it works with dft_tools 3.
While I was at it, I took out the definition of 'l' since it's not used
2021-02-25 13:55:03 -05:00
Alexander Hampel
5ac27b8f2e
Update guide on Vasp src changes for converter
...
The information on changes for the Vasp converter for CSC calculations in Vasp was not complete (#164 )
2021-02-08 08:04:15 -05:00
Alyn James
c5c2f6daed
elk_bands_update
2021-01-20 12:54:10 +00:00
Hermann Schnait
c02a8585a5
triqs3 bugfix in doc
...
Brackets for print-statement were missing
2021-01-14 09:16:18 -05:00
70akaline
7634752eb1
symm_deg_gf var name update
...
The variable name is not `orb`, but `ish` at the current version
symm_deg_gf var name change
`symm_deg_gf` variable change
method `symm_deg_gf` have changed its variable `orb` to `ish`, that's fooling this method change
2020-11-26 14:10:10 +00:00
70akaline
c70e1aa483
wrong order of orbital setting and set Coulomb mat
...
Construct Coulomb matrix needs prior to defining the orbital
2020-11-26 14:05:34 +00:00
Alexander Hampel
fc2ce66238
corrections to additional h5 structure format
2020-11-24 16:03:32 -05:00
Nils Wentzell
4525076ed6
Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable
2020-10-09 09:28:38 -04:00
Alexander Hampel
6b393bf710
fix wrong link to image in svo tutorial
2020-10-09 08:51:16 -04:00
AlynJ
ad8c4e75fe
Elk converter ( #151 )
...
Adding Elk-TRIQS interface (first iteration)
This interface reads in Elk's ground-state files / projectors generated by a specific Elk interface code version (https://github.com/AlynJ/Elk_interface-TRIQS ). The interface can perform charge-self consistent DFT+DMFT calculations using the aforementioned Elk code version, including spin orbit-coupling. Hence, this is the first open source interfaced DFT code to triqs with FCSC support.
The commit includes detailed documentation and tutorials on how to use this interface. Moreover, further new post-processing routines are added for Fermi surface plots and spectral functions (A(w)) from the elk inputs.
The interface was tested by A. James and A. Hampel. However, this is the first iteration of the interface and should be used with care. Please report all bugs.
List of changes:
---------------
- sumk.py: added cacluation of charge density correction for elk (dm_type='elk').
- sumk_dft_tools.py: added new post-processing functions to calculate the Fermi surface and A(w) from the Elk inputs.
- documentation and tutorial files amended for this interface.
- added python tests for the Elk converter.
2020-10-09 08:35:28 -04:00
Alexander Hampel
966ebabd79
fix for malformed cmake options table
2020-10-05 18:19:20 -04:00
Alexander Hampel
384a45adae
added note about compiler comp between triqs and dft codes
2020-09-28 14:48:06 -04:00
Nils Wentzell
d76a28c80a
[cmake] Install app4triqsvars.sh into subdirectory of share only for non-system install prefix
2020-09-23 12:11:12 -04:00
