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Draft: BandFragmentJob #130

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0c696bc
first draft of bandfragment and nocv multijob recipes
patrickmelix Jun 19, 2024
291acdd
Merge branch 'master' into pEDA
patrickmelix Jun 28, 2024
1d2240e
fix depreceated sphinx add_stylesheet
patrickmelix Jul 31, 2024
0a5ee75
more work on bandfragment
patrickmelix Jul 31, 2024
af4d761
documentation
patrickmelix Jul 31, 2024
9024089
code example
patrickmelix Aug 8, 2024
4c9f248
fix error in results, add loading of optimized sp, add loading of NOCV
patrickmelix Aug 8, 2024
e05a365
fix relative restart paths not working by using symlinks
patrickmelix Aug 14, 2024
b99ff4a
fix non-working adffragment
patrickmelix Aug 19, 2024
6091022
Update results collector of ADFFragmentResults, now get the full eda …
patrickmelix Aug 26, 2024
6f7198d
some work on NOCV
patrickmelix Aug 27, 2024
a8ce54b
fix add_to_instance import as suggested
patrickmelix Aug 27, 2024
f5893be
formatting with black
patrickmelix Aug 27, 2024
1092503
move example to file
patrickmelix Aug 27, 2024
81f2d7f
Merge branch 'master' into pEDA
patrickmelix Aug 27, 2024
e6aafb6
fix relative path of doc example
patrickmelix Aug 27, 2024
6c9af4e
add NOCVBandFragmentJob to doc
patrickmelix Aug 27, 2024
aa3e066
run black on bandfrag.py
patrickmelix Aug 27, 2024
beefc24
Revert "fix non-working adffragment"
patrickmelix Sep 12, 2024
3674eba
fix revert
patrickmelix Sep 12, 2024
dd3be2d
move optimized fragments from BAND into ADF, enable frag specific set…
patrickmelix Sep 25, 2024
3e52686
adffragment check routine that does something useful
patrickmelix Oct 22, 2024
b9db468
run black on adffragment
patrickmelix Oct 22, 2024
3886d3f
Merge branch 'master' into pEDA
patrickmelix Oct 22, 2024
f4a60d1
now with correct black options
patrickmelix Oct 22, 2024
483b792
remove unused import
patrickmelix Oct 22, 2024
cb5f32c
adffragment add eigenvalue and oi extraction
patrickmelix Nov 22, 2024
5e8947a
add check_nocv_eigenvalues
patrickmelix Dec 4, 2024
8e00e64
fix bad .full. insertion
patrickmelix Dec 4, 2024
a4a8fb1
Merge branch 'master' into pEDA
patrickmelix Dec 4, 2024
ae45260
run black
patrickmelix Dec 4, 2024
d3af820
fixing doc issues
patrickmelix Dec 4, 2024
067fe8e
fix doc relative link
patrickmelix Dec 4, 2024
27080dc
Merge branch 'master' into pEDA
patrickmelix Jan 14, 2025
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Merge branch 'master' into pEDA
patrickmelix committed Aug 27, 2024

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patrickmelix Patrick Melix
commit 81f2d7fc5e67dc21d417575dcc4dd91f96b96541

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