Manuel Zingl
3a78f18cfc
dmftproj: add option to specify band indices
...
This adds another option and a mode flag in dmftproj:
* third value in window line defines now the mode
* new option to provide an energy window where all
bands which are within the window (at least at one k-point)
are taken into account for the projectors.
* updates to documention to reflects those changes
2020-08-04 17:48:06 +02:00
Alexander Hampel
1323ccbe65
fix for rst file
2020-08-04 10:58:04 +02:00
Alexander Hampel
378f743b09
Update for hdf5 structure reference
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- added missing corr to inequiv information
- added a Vasp specific section and added missing information
2020-08-04 10:51:01 +02:00
Nils Wentzell
eb68c32562
Update changelog for app4triqs 3.0.0 release
2020-08-03 15:39:20 -04:00
Nils Wentzell
43720b8f8f
[cmake] Use find_package over find_dependency in config.cmake.in to improve cmake version compatibility
2020-08-03 15:39:20 -04:00
Alexander Hampel
5d406b22d9
complete ChangeLog with missing commits from BSrotations branch
2020-08-03 18:53:49 +02:00
Dylan Simon
1eabf19570
Revert "[jenkins] inject test failure to test email"
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This reverts commit ff8124ea24
.
2020-08-03 11:32:27 -04:00
Dylan Simon
ff8124ea24
[jenkins] inject test failure to test email
2020-08-03 11:25:11 -04:00
Dylan Simon
56483b2d7d
[jenkins] send email on test failure too
2020-08-03 11:24:17 -04:00
Alexander Hampel
af8cde628e
small adjustments to Vasp converter ( closes #146 )
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* adding kpts_basis, kpts, and kpt_weights to h5 dft_input
* read these properties as optional arguments in Sumk_dft.py
* change accordingly the ref h5 files for vasp converter test
* soon all converters are demanted to store those properties
* bz_weights should then be replaced by kpt_weights
* closes PR #146
2020-08-03 12:39:34 +02:00
Alexander Hampel
79a72fdd98
fixes CMakeLists from previous commit for running vasp tests
2020-08-03 12:25:08 +02:00
Alexander Hampel
7ce4316bbc
fixed py tests for vasp converter not running, fixed test imports, rm plocar_io test (not used)
2020-08-03 12:17:16 +02:00
Nils Wentzell
e15e3232f6
[doc] Some cleaning / resorting in 3.0.0 changelog
2020-07-31 09:38:01 -04:00
Alexander Hampel
79df43d255
first draft for 3.0 changelog
2020-07-31 12:55:58 +02:00
Alexander Hampel
a158fec7eb
small fix to read_inp_from_h5 function of Sumk
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split things_to_read into req and optional properties. Only throw error
show warning if req parameters are missing.
2020-07-31 11:52:42 +02:00
Nils Wentzell
9c23827e01
[doc] Add missing theme images
2020-07-27 15:25:32 -04:00
Nils Wentzell
5a9fc1118b
[cmake] In extract_flags.cmake, protect extraction of -L/usr/lib and fix filtering -I/usr/include
2020-07-14 18:29:39 -04:00
Nils Wentzell
e2f4e9988e
[cmake] Extend extract_flags.cmake to treat compiler-specific generator expressions properly
2020-07-14 18:29:12 -04:00
Nils Wentzell
c04128fa0d
[cmake] Protect against flags -I/usr/include in extract_flags.cmake
2020-07-08 11:25:57 -04:00
Nils Wentzell
15e4c6d635
[cmake] Provide information on INSTALL_PREFIX in config.cmake files
2020-06-24 10:13:32 -04:00
Nils Wentzell
6aff3f1a39
[cmake] Default to -DBuild_Deps=IfNotFound, adjust install instructions
2020-06-24 10:13:32 -04:00
Nils Wentzell
dd33a61cc6
[cmake] When searching dependency sources, check both current dir and CMAKE_SOURCE_DIR/deps
2020-06-24 08:57:44 -04:00
Alexander Hampel
491bf30795
Merge branch 'py3' into unstable
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update unstable branch with python 3 compatibility and apps4triqs compatibility.
2020-06-23 15:42:31 +02:00
Nils Wentzell
e9d06414af
Merge remote-tracking branch 'app4triqs-remote/unstable' into py3
2020-06-23 09:23:50 -04:00
Alexander Hampel
9d94c78cba
Merge branch 'unstable' into py3
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merge latest commit de163cce03
for
enhanced warning for set_Sigma if ReFreqMesh is too small into py3
2020-06-23 11:24:08 +02:00
Alexander Hampel
de163cce03
Merge pull request #144 from jkarp314/unstable
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warning for set_Sigma if ReFreqMesh is too small
2020-06-23 11:22:45 +02:00
Alexander Hampel
a1209f8a53
renamed converters from app_converter.py to app.py
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* adapted all occurences of the converter script file names including
the doc files
* fixed one failing test: Py_basis_transformation.py
2020-06-23 11:13:00 +02:00
Alexander Hampel
f27399758e
Merge branch 'unstable' into py3
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merged unstable into py3
* include the major changes of a94f8ed942
of blockstructure.py
* adapted all code to python 3
* fixed all tests
2020-06-23 10:53:52 +02:00
Nils Wentzell
81096e417e
[cmake] Properly set PATH environment for c++2rst custom command
2020-06-18 17:10:15 -04:00
Nils Wentzell
853ebf2d6a
[cmake] No longer add '-Og' for debug builds
2020-06-18 13:58:55 -04:00
Dylan Simon
fe53a65b5f
[jenkins] align Dockerfile to triqs, too
2020-06-15 10:35:10 -04:00
Dylan Simon
c99d08cbc0
[jenkins] more alignment with triqs
2020-06-15 10:27:45 -04:00
Dylan Simon
c2a4685719
[jenkins] bring into closer alignment with triqs
2020-06-15 10:20:40 -04:00
Jonathan Karp
46ecd2cd3e
look at the mesh of each shell of Sigma_imp, not just the first shell
2020-06-11 20:31:31 -04:00
Jonathan Karp
88802b859c
Merge branch 'unstable' of https://github.com/jkarp314/dft_tools into unstable
2020-06-11 18:15:54 -04:00
Jonathan Karp
2f0f458eb6
add function to find min and max of band energy, and add warning to set_Sigma if its mesh is smaller than the energy bounds
2020-06-11 18:13:16 -04:00
Nils Wentzell
272ac793a3
Merge remote-tracking branch 'app4triqs-remote/py3' into py3
2020-06-10 18:32:13 -04:00
Nils Wentzell
74aefcb1dc
[cmake] Make sure to install python modules into their proper subdirectories
2020-06-10 18:30:49 -04:00
Nils Wentzell
9b1a3c0e7e
[cmake] Make sure to install python files into their proper subdirectories
2020-06-10 18:30:10 -04:00
Nils Wentzell
d957772905
Merge remote-tracking branch 'app4triqs-remote/py3' into py3
2020-06-10 18:04:59 -04:00
Nils Wentzell
5156e45b5b
[cmake] Make sure to use namespaced targets in c++ test dir
2020-06-10 17:25:03 -04:00
Nils Wentzell
354f1420c1
[doc] Minor fix in install instructions
2020-06-10 16:47:19 -04:00
Nils Wentzell
612f9b8076
[doc] Use https over http in intersphinx_mapping
2020-06-10 16:46:58 -04:00
Nils Wentzell
b6cedfb0df
[cmake] Provide a namespaced alias to the PROJECT_NAME_warnings target
2020-06-10 16:46:16 -04:00
Nils Wentzell
09ed5c40ad
Merge remote-tracking branch 'app4triqs-remote/py3' into py3
2020-06-10 13:38:21 -04:00
Nils Wentzell
30773dd24d
Merge commit app4triqs skeleton commit 909a772
2020-06-10 13:32:22 -04:00
Nils Wentzell
a0697652a2
[jenkins] Revert notification email list after app4triqs merge
2020-06-10 13:31:46 -04:00
Dylan Simon
eb29e0f192
[jenkins] correct jenkins project name
2020-06-10 12:55:28 -04:00
Nils Wentzell
97476c1a1f
Replace remaing occurances of SrVO3.h5 with SrVO3.ref.h5
2020-06-10 12:48:43 -04:00
Alexander Hampel
f4112b3cca
removed SrVO3 now SrVO3.ref.h5 and changed the test
2020-06-10 18:17:16 +02:00