Dylan Simon
b849c4383d
Merge branch '3.0.x' into unstable
2020-09-10 10:02:27 -04:00
Dylan Simon
7c8d2ff37d
[jenkins] update osx to python3.8
2020-09-09 19:32:24 -04:00
Dylan Simon
87637f8d68
[jenkins] switch to gcc-10 on osx
2020-09-09 19:03:28 -04:00
Nils Wentzell
5dbd12f165
[cmake] Use FindGit.cmake in external_dependency.cmake, Improve error message on clone failure
2020-09-09 15:51:00 -04:00
Nils Wentzell
14d30a1a14
[cmake] Do not warn about unkown warning options
2020-09-09 12:03:55 -04:00
Alexander Hampel
bdb901d34d
update link to dft_tools github in sidebar
...
The link in the sidebar of the github logo to the dft_tools repo was wrong
2020-08-26 11:19:48 +02:00
Alexander Hampel
d61ce6eaae
fix for bug in wannier90 converter
...
* the Fermi level given in the inp file was ignored
* added a new line reporting which energy is subtracted from mu
2020-08-25 08:22:45 -04:00
sobeck
6a104622d1
renamed w90 reference h5 archive
2020-08-17 19:31:32 +02:00
sobeck
765bb6b3cb
added new test in w90_convert.py for rot_mat_type='hloc_diag'
2020-08-17 19:31:32 +02:00
sobeck
393753dc96
typo in wannier90.py
2020-08-17 19:31:32 +02:00
mmerkel
c6385b16d4
Bug fix: changed use_rotations from bool to int
2020-08-17 19:31:32 +02:00
mmerkel
52d2159c18
Small bugfixes
2020-08-17 19:31:32 +02:00
mmerkel
4ebfd15803
Added Gabriele's additional checks
2020-08-17 19:31:32 +02:00
mmerkel
19a2e55183
Added choice of different bases: hloc_diag, wannier (already implemented previously), none
2020-08-17 19:31:32 +02:00
mmerkel
aacb8847ac
Clean-up: float comparison tolerances and few minor things
2020-08-17 19:31:32 +02:00
Nils Wentzell
9878d38a53
Merge remote-tracking branch 'app4triqs-remote/3.0.x' into unstable
2020-08-14 12:40:06 -04:00
Nils Wentzell
056c421871
Fit tail explicitly in analyse_block_structure_from_gf2.py
2020-08-13 17:17:07 -04:00
Nils Wentzell
caf5da4a3a
Fix in easybuild template, check for static lib by default
2020-08-13 09:28:47 -04:00
Nils Wentzell
df285d3fb8
Merge remote-tracking branch 'app4triqs-remote/3.0.x' into unstable
2020-08-10 11:19:42 -04:00
Nils Wentzell
57a08de155
[doc] Revert to cloudflare mathjax url
2020-08-10 11:13:14 -04:00
Nils Wentzell
a15569f18b
[doc] No need to store agogo sphinx theme
2020-08-10 11:13:14 -04:00
Nils Wentzell
d72b245d56
[cmake] Disable warnings about use of comma operator in subscript operator
2020-08-10 11:13:14 -04:00
Nils Wentzell
bcaf78501b
Minor adjustments in easybuild template
2020-08-10 11:13:10 -04:00
Nils Wentzell
8c54de18d9
Fix mistake in naming if easybuild script
2020-08-10 09:55:31 -04:00
Nils Wentzell
cb4f4711cb
[doc] Fix sidebar version number
2020-08-08 21:19:37 -04:00
Nils Wentzell
0e3c3a48a5
Fix osx build environment in github actions workflow
2020-08-08 20:47:23 -04:00
Nils Wentzell
de8b2bd95e
Merge remote-tracking branch 'app4triqs-remote/3.0.x' into unstable
2020-08-08 16:37:03 -04:00
Nils Wentzell
e31cbd0f76
[doc] Update status badge for GH Actions
2020-08-08 15:24:13 -04:00
Nils Wentzell
23568264b5
Replace travis.yml by github workflow
2020-08-08 15:19:54 -04:00
Nils Wentzell
182550a831
[cmake] Make sure imported targets are always global, some copyright header adjustments
2020-08-07 10:53:16 -04:00
Nils Wentzell
abdc51ca94
Add template easybuild script
2020-08-06 13:44:09 -04:00
Nils Wentzell
7047ac8373
Add template for conda packaging
2020-08-06 13:44:02 -04:00
Alexander Hampel
b3763ffb0f
typo fix in ChangeLog
2020-08-06 09:40:44 +02:00
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
