Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Embedding ifc #282

Merged
merged 43 commits into from
Jan 18, 2024
Merged

Embedding ifc #282

merged 43 commits into from
Jan 18, 2024

Conversation

jbouquiaux
Copy link
Contributor

Summary

Summary of major changes :

  • Addition of the module "embedding_ifc" and associated tests, tutorial will come. For now, see the tests for a few examples of use.
  • Folding procedure implemented in dfpt/converters
  • Minor changes in lumi/deltaSCF
  • Minor changes to allow DDB files with > 1000 atoms.

Julien Bouquiaux and others added 30 commits May 4, 2021 18:52
lumi_works.py update[C
22063be
@gonzex
fix typos
afa3ac8
@jbouquiaux
remove PhononWork[C
e81224d
@jbouquiaux
creation lumi.py
1a35139
@jbouquiaux
scf object from relaxs
26117c2
@jbouquiaux
test from_relax
9881467
@jbouquiaux
test from_relax
65a689c
@jbouquiaux
last change
ed63558
@jbouquiaux
last change before merge
9d1ca76
@jbouquiaux
update of deltaSCF.py, pd dataframe inclusion
f236aa2
@jbouquiaux
add DEN deps
cc61c0d
@jbouquiaux
Merge branch 'develop' of https://github.com/jbouquiaux/abipy into de…
bce5ce3 
…velop
@jbouquiaux
clean up
dadd350
@jbouquiaux
possibility to add metadata to lumi_works, + instanciation of deltaSC…
2ea4393 
…F object from directly from json file. Should be tested
@jbouquiaux
add get_dict()
170cf32
@jbouquiaux
minor change
78728c3
@jbouquiaux
Creation of lineshape.py
b1187fb
@jbouquiaux
plot band structures
7f93444
@jbouquiaux
not opening gsr files
4c75975
@jbouquiaux
Creation phonon_folding
e6bb170
@jbouquiaux
Creation phonon_folding
4197de2
@jbouquiaux
Modifs lumiwork
466dc79
@jbouquiaux
Modifs lumiwork
de5b256
@jbouquiaux
Modifs lumiwork
01a4fe2
@jbouquiaux
Modifs lumiwork
f918e17
@jbouquiaux
Merge branch 'abinit:develop' into develop
974c839
@jbouquiaux
Modif lumiwork
467d40c
@jbouquiaux
Merge branch 'abinit:develop' into develop
6564792
@jbouquiaux
Merge branch 'abinit:develop' into develop
2918b0c
@jbouquiaux
Cleaning LumiWork
7e70b4b
@gmatteo gmatteo merged commit 5a23a23 into abinit:develop Jan 18, 2024
1 check failed
@gmatteo
Copy link
Member

gmatteo commented Jan 18, 2024

Thanks for the great work.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers
No reviews
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
3 participants
@jbouquiaux @gmatteo @gonzex