MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

https://molssi.github.io/QCEngine/

BSD 3-Clause "New" or "Revised" License

163 stars 79 forks source link

native_files and error_stamp #321

Closed loriab closed 2 years ago

loriab commented 2 years ago

Description

Changelog description

[x] Implement native_files protocol for cfour, gamess, nwchem, psi4, dftd3, mp2d, gcp to return the input under atres.native_files["input"] and any other useful text files under atres.native_files[<customary_name>]. This is associated with MolSSI/QCElemental#275 and won't work here until that's in and qcel 0.24.0 is minted.
[x] Add error_stamp fn that formats native input, stdout, stderr, and traceback as a nice chunk of info to raise during harness exe.
[x] Add test case test_canonical_fields.py to check that native_files protocol implemented correctly.

Status

[x] Code base linted
[x] Ready to review and comment upon, but it's not actually going to work until upstream changes
[x] Ready to go

codecov[bot] commented 2 years ago

Codecov Report

Merging #321 (0a5814b) into master (0449c1e) will increase coverage by 0.10%. The diff coverage is 89.39%.

lgtm-com[bot] commented 2 years ago

This pull request introduces 4 alerts when merging 35f720febac37a1a4e4f703194373803aa72e60f into 78bd7d22a243b2e4673fd96f26d64626a838dfb2 - view on LGTM.com

new alerts:

4 for Unused import

lgtm-com[bot] commented 2 years ago

This pull request fixes 4 alerts when merging 2989cdd1c95e865137616393acfe4618534a3d4f into 78bd7d22a243b2e4673fd96f26d64626a838dfb2 - view on LGTM.com

fixed alerts:

2 for Unused import
2 for Variable defined multiple times

lgtm-com[bot] commented 2 years ago

This pull request fixes 4 alerts when merging 2641941a34b17e38d9376af3116fed8e0d88937f into 0612e81a2ce6685866ea40692fa95649b06e2b35 - view on LGTM.com

fixed alerts:

2 for Unused import
2 for Variable defined multiple times

lgtm-com[bot] commented 2 years ago

This pull request fixes 4 alerts when merging 3d1b299e0e7363f90daac4ae05009ab62df615ef into 4a92ee6a0dcea42316e00f9f9a7c07d95cbda111 - view on LGTM.com

fixed alerts:

2 for Unused import
2 for Variable defined multiple times

lgtm-com[bot] commented 2 years ago

This pull request fixes 4 alerts when merging c080488f6e15f007dd818a10b167b7bd3acf526a into 4a92ee6a0dcea42316e00f9f9a7c07d95cbda111 - view on LGTM.com

fixed alerts:

2 for Unused import
2 for Variable defined multiple times

lgtm-com[bot] commented 2 years ago

This pull request fixes 4 alerts when merging acf4c4e48316dc2e799a7e2d67866b1a9337c526 into 0449c1e6599f7de0e129a774b707ec567fc04a17 - view on LGTM.com

fixed alerts:

2 for Unused import
2 for Variable defined multiple times

lgtm-com[bot] commented 2 years ago

This pull request fixes 4 alerts when merging 0938daee479b0037fc3d23f14702cb41335fd99c into 0449c1e6599f7de0e129a774b707ec567fc04a17 - view on LGTM.com

fixed alerts:

2 for Unused import
2 for Variable defined multiple times

lgtm-com[bot] commented 2 years ago

This pull request fixes 4 alerts when merging 0a5814b1fbcdb3b5603fe0e2fb7cf0cca30316df into 0449c1e6599f7de0e129a774b707ec567fc04a17 - view on LGTM.com

fixed alerts:

2 for Unused import
2 for Variable defined multiple times