aichhorn
c19cbe7971
Allow for comment lines in SRC_templates (newer Wien2k versions)
2024-09-16 14:29:58 +02:00
Nils Wentzell
89434044aa
Merge remote-tracking branch 'app4triqs-remote/3.3.x' into 3.3.x
2024-09-10 12:30:47 -04:00
Nils Wentzell
32342c7e5b
[jenkins] For osx builds use gcc14 and python 3.12
2024-09-10 12:07:21 -04:00
Xiao Jiang
dcb47d6e27
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 20:01:23 +02:00
Nils Wentzell
f3a0d611ff
[doc] Update changelog for 3.3.1
2024-09-03 14:03:52 -04:00
Nils Wentzell
f9d392e41d
[cmake] Bump Version number to 3.3.1
2024-09-03 13:55:35 -04:00
Nils Wentzell
f11a376b92
[cmake] Use PROJECT_VERSION in conda/meta.yaml.in file
2024-09-03 13:55:16 -04:00
phibeck
7f4cb056c1
cleaning up of optics part using wannierberri
2024-08-15 15:02:28 -04:00
Alexander Hampel
9070a57575
[doc] update list of DFT codes on landing page
2024-08-14 16:43:26 -04:00
Nils Wentzell
a385cc3861
Use scipy.integrate.simpson instead of scipy.integrate.simps ( #255 )
2024-07-01 10:56:23 +00:00
Nils Wentzell
3ff06e51e2
Replace numpy.lib.pad with numpy.pad
2024-06-21 12:01:06 -04:00
Nils Wentzell
1753594cfd
Fix compatibility against numpy 2.0
2024-06-21 11:56:28 -04:00
Nils Wentzell
96110d2d4d
[ghactions] Allow both unstable and release branch builds
2024-05-31 12:37:00 -04:00
Alexander Hampel
b58f676d02
[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 20:54:07 -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
Thomas Hahn
13dd62d6bb
Merge remote-tracking branch 'app4triqs/unstable' into unstable
2024-03-25 14:14:31 -04:00
Thomas Hahn
2ec749ad4b
Remove pip3 install command from Dockerfile
2024-03-22 15:26:07 -04:00
Alexander Hampel
d5db329d22
[fix] calc_density_correction: see issue #250
...
* fix not initialized variable Glatt_iw
* add simple run tests for all 4 DFT codes to test at least if
calc_density_correction runs without errors
* small formatting fixes
2024-03-15 20:46:55 -04:00
Nils Wentzell
2fd6922983
Update requirements.txt with dependencies for documentation builds
2024-03-11 16:34:21 -04:00
Alexander Hampel
0c9539ddf0
[build] fix intel f2py build of elk converter ( #249 )
...
* [build] fix intel f2py build of elk converter
* improvements from @wentzell
2024-03-08 11:06:53 -05:00
Nils Wentzell
c2fcb83ac1
Disable notes about C++ ABI changes when using gcc
2024-03-06 10:43:32 -05:00
Nils Wentzell
ae8d373c72
Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable
2024-03-05 10:52:20 -05:00
Nils Wentzell
196b7a4d9f
[cmake] Fix naming in easybuild template file
2024-03-05 10:25:02 -05:00
Thomas Hahn
a3a49e514a
Update macos build instructions in Jenkinsfile and build.yml
2024-03-05 10:11:26 -05:00
Nils Wentzell
eaa7c43551
Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable
2024-03-04 17:59:48 -05:00
Nils Wentzell
44580aad29
Additional corrections to 8d850803
2024-03-04 17:51:58 -05:00
Nils Wentzell
9c6917526c
[cmake] Do not define DEBUG macros for RelWithDebInfo builds
2024-03-04 17:25:14 -05:00
Nils Wentzell
7bac90fdcb
[cmake] Correct target file inclusion PATH to be absolute
2024-03-01 13:55:40 -05:00
Nils Wentzell
8d850803cb
[cmake] Only use GNUInstallDirs for LIBDIR
2024-03-01 13:55:33 -05:00
Nils Wentzell
e92057573d
[cmake] Fix target inclusion directory to use GNUInstallDirs
2024-03-01 10:38:01 -05:00
Thomas Hahn
1ac5c875e4
[cmake] Use unstable branch of cpp2py
2024-02-28 16:10:12 -05:00
Nils Wentzell
d202f698fe
[cmake] Minor improvements in top-level CMakeLists.txt
2024-02-27 12:19:10 -05:00
Nils Wentzell
3e1a77116e
[cmake] Consistently use GNUInstallDirs for install commands
2024-02-27 12:06:45 -05:00
Alexander Hampel
b355173cf1
[feat] improved standard behavior of block struct ( #248 )
...
* previously the default gf_struct_solver had keys up / down,
inconsistent with the default behavior after analyse_block_structure was
run: up_0 / down_0. Now the default solver structure always has the _0
in the key.
* old behavior resulted in error when analyse_block_structure was called
twice
* fixed analyse block structure tests with new changes
* to correctly use analyse_block_structure use now
extract_G_loc(transform_to_solver_blocks=False)
* changed density_matrix function to use directly extract_G_loc() if
using_gf is selected.
* print deprecation warning in density_matrix, same can be achieved via
extract_G_loc and [G.density() for G in Gloc]
* new function density_matrix_using_point_integration()
* enforce in analyse block structure that input dm or G is list with
length of n_corr_shells
* correct doc string for how include_shells are given
* fixed other tests accordingly
* fixed small bug in initial block structure regarding length of lists
2024-02-26 14:50:24 -05:00
Nils Wentzell
f6e53b6ef2
[jenkins] Add ubuntu-intel build
2024-02-16 11:56:00 -05:00
