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Develop #293

Merged
merged 267 commits into from
Aug 11, 2023
Merged

Develop #293

merged 267 commits into from
Aug 11, 2023

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knc6
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@knc6 knc6 commented Aug 11, 2023

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knc6 and others added 30 commits June 19, 2021 22:06
@knc6
Fix CHGCAR vasp.
430e1fc
@knc6
Added volumetric reshape for CHGCAR.
d7a2d14
@knc6
Tmp
e94fc1c
@knc6
Merge branch 'develop' of https://github.com/usnistgov/jarvis into de…
dcc5301 
…velop
@knc6
Merge branch 'master' into develop
f266490
@knc6
Merge branch 'develop' of https://github.com/usnistgov/jarvis into de…
4da1b75 
…velop
@knc6
Tershoff Hamman update, specie update.
be77798
@knc6
Add crop from center in STM.
e08c2f7
@knc6
Add Fourier transfor in STM.
794fb15
@knc6
Update STM pytest.
ad5c765
@knc6
Add DPI to STM.
a8475d8
@knc6
Zeo++ added, Atoms cif update, STM update, random vacancy maker added.
cf5a47a
@knc6
Merge branch 'develop' of https://github.com/usnistgov/jarvis into de…
5eb67bf 
…velop
@knc6
Atoms tempfile fix, Potcar from atoms module added.
8507a0c
@knc6
Test for docs.
cf5da8f
@knc6
C2DB link update, docs Atoms update.
b97b86b
@knc6
C2DB link update, docs Atoms update.
a8acf56
@knc6
Version update, COD DB, QM9 JCTC DB added.
cc1e273
@knc6
Merge branch 'develop' of https://github.com/usnistgov/jarvis into de…
436c668 
…velop
@knc6
Merge branch 'master' into develop
bdd9c76
@knc6
Compostion bug fix, elemental descriptor added.
a62f845
@knc6
Merge branch 'master' into develop
52cd71c
@tavazza
Develop (#186)
127f9bb 
* Update outputs.py

I added the calculation of the Raman intensities inside parse_raman_dat

* Update outputs.py

* Update outputs.py

* Update outputs.py

* Update cfid.py
@knc6
Delete __init__.py
686a23d
@knc6
stylecss added.
97992df
@knc6
stylecss added.
3598b0c
@knc6
Adding extra Makefile/
2430cce
@knc6
Remove examples from docs.
675f161
@knc6
Docs update.
217c049
@knc6
Docs update.
98ca4c6
knc6 added 25 commits August 11, 2023 09:32
@knc6
Update action_build.yml
ba13e07
@knc6
Update action_lint.yml
e89fa1a
@knc6
Merge branch 'develop' of https://github.com/usnistgov/jarvis into de…
905a898 
…velop
@knc6
Allow md file, add mode databases.
374d0c1
@knc6
Create NISTtheDocs2Death.yml
c188641
@knc6
Merge branch 'master' into develop
59ade1c
@knc6
Allow md file, add mode databases.
20b029c
@knc6
Add publications.
f374e80
@knc6
Update publications.rst
3c65bc2
@knc6
Update requirements.txt
2f6812a
@knc6
Update requirements.txt
c4e413b
@knc6
Update requirements.txt
5fb1224
@knc6
Update requirements.txt
1b79f3e
@knc6
Create deploy_nist_pages.yml
f578c3e
@knc6
Add mkdocs.
3a5e2d5
@knc6
Update deploy_nist_pages.yml
e16a0d6
@knc6
Update md.
deb6940
@knc6
Update setup.py
4dcd573
@knc6
Merge branch 'develop' of https://github.com/usnistgov/jarvis into de…
4c62b15 
…velop
@knc6
Update readme.
17f31e8
@knc6
Update setup.py
305a995
@knc6
Remove absl.
c845c80
@knc6
Update dev-requirements.txt
725eb8e
@knc6
Update index.md
b3bd0a2
@knc6
Update deploy_nist_pages.yml
70b6312
@codecov-commenter
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Codecov Report

Patch coverage: 15.00% and project coverage change: -0.27% ⚠️

Comparison is base (7807e8f) 89.33% compared to head (725eb8e) 89.06%.

❗ Current head 725eb8e differs from pull request most recent head 70b6312. Consider uploading reports for the commit 70b6312 to get more accurate results

❗ Your organization is not using the GitHub App Integration. As a result you may experience degraded service beginning May 15th. Please install the Github App Integration for your organization. Read more.

Additional details and impacted files 
@@            Coverage Diff             @@
##           master     #293      +/-   ##
==========================================
- Coverage   89.33%   89.06%   -0.27%     
==========================================
  Files          61       61              
  Lines       10536    10569      +33     
==========================================
+ Hits         9412     9413       +1     
- Misses       1124     1156      +32
Files Changed Coverage Δ
jarvis/ai/uncertainty/lgbm_quantile_uncertainty.py 100.00% <ø> (ø)
jarvis/io/qe/outputs.py 76.09% <12.82%> (-4.69%) ⬇️
jarvis/db/figshare.py 76.36% <100.00%> (ø)

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

@knc6 knc6 merged commit 3328ed8 into master Aug 11, 2023
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This was referenced Aug 11, 2023
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7 participants
@knc6 @codecov-commenter @tavazza @wines1 @SauravMaheshkar @janosh @RamyaGuru