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Author SHA1 Message Date
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
Dylan Simon
d4d231786e jenkins: remove my email 2024-02-09 13:42:47 -05:00
Nils Wentzell
a4565a1b34 Set proper GNU install dirs also in env vars file 2024-01-30 10:55:59 -05:00
Nils Wentzell
f6a2e9802a [cmake] Use GNUInstallDirs to obtain installation directories 2024-01-30 10:51:58 -05:00
Thomas Hahn
3cf71970a5
[build] fix MacOS X build: add ninja as req 
* Print f2py:meson build logs in github actions
* add ninja as requirement
 2024-01-25 16:50:04 -05:00
Alexander Hampel
194cc57714 [fix] scipy.compress depr -> numpy.compress 2024-01-22 15:13:44 -05:00
Alexander Hampel
4951b15fa4 [feat] allow dc_imp to be a triqs Gf object (freq dependent) 2023-12-12 12:32:10 -05:00
Nils Wentzell
e3b947aee8 [cmake] Set policy CMP0144 to new 2023-12-06 16:47:17 -05:00
Nils Wentzell
1a7a9af4e7 Fix typo in Jenkinsfile 2023-12-05 16:33:29 -05:00
Henri Menke
373d30ab61 Bump actions/checkout from 2 to 4 
Bumps [actions/checkout](https://github.com/actions/checkout) from 2 to 4.
- [Release notes](https://github.com/actions/checkout/releases)
- [Changelog](https://github.com/actions/checkout/blob/main/CHANGELOG.md)
- [Commits](https://github.com/actions/checkout/compare/v2...v4)

---
updated-dependencies:
- dependency-name: actions/checkout
  dependency-type: direct:production
  update-type: version-update:semver-major
...

Signed-off-by: Henri Menke <henri@henrimenke.de>
 2023-10-31 18:24:37 -04:00
Henri Menke
99b65a348b Fix settings environment variables 2023-10-31 18:24:37 -04:00
Henri Menke
6b2d9b2bfb Allow manual dispatch and triggering action from other workflow 2023-10-25 11:20:33 -04:00
Henri Menke
2c70bdfada Prevent unintentional parallelization in OpenBLAS 2023-10-25 11:20:33 -04:00
Henri Menke
2e3e7d7feb Use ccache to speed up compilation 2023-10-25 11:20:33 -04:00
Alexander Hampel
c54f346ba3 [build] py312 add setuptools and meson as explicit dep for f2py 2023-10-24 16:16:30 -04:00
Alexander Hampel
bd88140192 [fix] incorrect numpy data type for Max OS ARM 2023-10-24 16:14:20 -04:00
Alexander Hampel
ab04e46ebf [build] add packaging directory to cmake 2023-09-27 13:44:47 -04:00
Nils Wentzell
f4fb3278ee [cmake] Run Debug checks also in RelWithDebInfo build mode 2023-09-27 11:14:33 -04:00
Nils Wentzell
93ee35d25e [jenkins] For sanitized build use RelWithDebInfo build mode 2023-09-27 11:14:33 -04:00
Nils Wentzell
b4fb9624e3 Remove numpydoc sources from doc/sphinxext 2023-09-27 11:14:33 -04:00
Alexander Hampel
dfe7c014fe [build] automatically set version in packaging 2023-09-26 15:24:08 -04:00
Nils Wentzell
0ca04d26a7 Raise shm size for docker run commands to comply with mkl requirements 2023-09-18 17:25:48 -04:00
Nils Wentzell
319e8b4dd5 [doc] Correct Ubuntu Version in install instructions 2023-09-15 14:45:56 -04:00
Nils Wentzell
057c239461 Skip image and binary files in replace_and_rename 2023-09-13 14:52:08 -04:00
Nils Wentzell
a5ab612302 Use python3 instead of python2 in replace_and_rename.py script 2023-09-13 14:50:44 -04:00
Alexander Hampel
09eaa7a378 [doc] add util module to autodoc 2023-09-03 11:31:30 +02:00
Nils Wentzell
5dae1aa028 Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable 2023-09-01 07:49:50 -04:00
Alexander Hampel
07830a6b3b [doc] Add 3.2.0 changelog 2023-09-01 09:45:27 +02:00
Thomas Hahn
1320dda5c3 [cmake] Change target for compiler warnings 2023-08-24 12:38:37 -04:00
Nils Wentzell
0c65844c7b Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable 2023-08-23 16:54:42 -04:00
Nils Wentzell
72029ee2ba [cmake] Fix sanitizer target names 2023-08-21 17:56:39 -04:00
Thomas Hahn
54d4be9e08 [cmake] Add compiler warnings for IntelLLVM 2023-08-21 17:50:58 -04:00
Nils Wentzell
74491922a8 [cmake] Do not find find cpp2py when PythonSupport==OFF and subproject 2023-08-15 16:13:54 -04:00
Alexander Hampel
c08a0923f4 [build] add libcxx flags for clang workflows 2023-08-15 13:54:10 -04:00
Nils Wentzell
c0afc3c44b [cmake] Protect against redefining santizier targets 2023-08-04 14:52:46 -04:00
Nils Wentzell
cb99846580 [cmake] Install bash files contained in doc pages 2023-08-03 16:20:11 -04:00
Alexander Hampel
071f4b16a6
Update README.md 2023-08-02 15:13:45 -04:00
Alexander Hampel
fbbba5dc95 [fix] w90 conv more generous matching to find fermi 2023-08-02 11:43:46 -04:00
Nils Wentzell
59674b1b9a [cmake] Do not check doc build options as subproject 2023-07-26 15:36:55 -04:00
Nils Wentzell
fdfe1277cc Do not build documentation for subprojects 2023-07-26 14:55:30 -04:00
Alexander Hampel
23723bc580 [vasp] change normion default to False 
In coordination with M. Aichorn and O. Peil we decided to change the
default of the normion to False. This is closed to the behavior of the
other converters w90, elk, and wien2k, which will always orthonormalize
all projectors in a unit cell together (normion=False) and not per ion
site (normion=True). Changed tests accordingly.
 2023-07-24 11:30:39 -04:00
Nils Wentzell
f23ebdf228 [cmake] Extend extract_flags.cmake to include cxx_std_23 2023-07-21 12:47:04 -04:00
Alexander Hampel
999cbb13a2 [fix] deprecated safeconfigparser 2023-07-14 12:30:09 -04:00
Nils Wentzell
089a5f5ab2 [cmake] Include build options for TSAN and MSAN 2023-07-07 16:32:42 -04:00
Nils Wentzell
b463d5efe6 Disable C++20 compat warnings 2023-07-06 14:57:02 -04:00
Alexander Hampel
901722ad58 [fix] issue #216 correctly use beta when calling density on MeshReFreq 2023-06-28 16:18:43 -04:00
Alexander Hampel
406d3a2df4 [clean] remove Gf indices and remove calc_dc_for_density (unused) 2023-06-28 16:16:18 -04:00
Alexander Hampel
1848b3fa25 [w90] fix bug for Gamma only mode 2023-06-27 15:39:00 -04:00
Nils Wentzell
c8955dcc0c [ghactions] Fix llvm version number for ubuntu env 2023-06-26 14:52:20 -04:00