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MolSSI
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QCFractal
A distributed compute and database platform for quantum chemistry.
https://molssi.github.io/QCFractal/
BSD 3-Clause "New" or "Revised" License
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Occasional failures in `get_records_with_cache`
#844
ntBre
opened
1 week ago
0
Write records to cache immediately
#843
bennybp
closed
4 weeks ago
0
Slow retrieval of trajectories inside and optimization
#842
chrisiacovella
opened
1 month ago
0
NEB hessian_reset keyword has been deleted
#841
hjnpark
closed
3 weeks ago
0
Better handling of passwords in init-db
#840
bennybp
closed
1 month ago
0
Create codeql.yml
#839
bennybp
closed
1 month ago
1
Release v0.55
#838
bennybp
closed
1 month ago
0
Commit for every returned task is processed
#837
bennybp
closed
1 month ago
0
Replace gunicorn with waitress and fix logging issues
#836
bennybp
closed
1 month ago
1
Better handling of queue tags (strict queue tags and case insensitivity)
#835
bennybp
closed
1 month ago
0
Add property to get errored child records
#834
bennybp
closed
1 month ago
0
Blackify & optimize imports
#833
bennybp
closed
1 month ago
0
Add internal job to delete old, finished internal jobs
#832
bennybp
closed
1 month ago
0
Add internal job to delete old access log entries
#831
bennybp
closed
1 month ago
0
Remove server stats & compute manager logs
#830
bennybp
closed
1 month ago
0
Replace sqlite3 with apsw
#829
bennybp
closed
1 month ago
0
Is QM7b no longer downloadable via API?
#828
kvkarandashev
closed
2 months ago
2
Lazy load zstandard
#827
mattwthompson
closed
2 months ago
2
Fix type of results in ServiceSubtaskRecord
#826
bennybp
closed
2 months ago
0
Fix database constraint violation when program version strings contain uppercase characters
#825
bennybp
closed
2 months ago
0
Bump pydantic from 1.10.11 to 1.10.13 in /docs
#824
dependabot[bot]
closed
2 months ago
1
Change docs font to Roboto, other style updates
#823
janash
closed
2 months ago
0
Fix missing client on cached dataset records
#822
bennybp
closed
2 months ago
0
Enable dumping a database from a snowflake
#821
bennybp
closed
2 months ago
0
Operational Error when reading records
#820
FNTwin
closed
2 months ago
2
Fix native_files fields return from server & ORM
#819
bennybp
closed
2 months ago
0
Release v0.54.1
#818
bennybp
closed
2 months ago
0
Error fetching number of entries if only iterating over part of a list
#817
chrisiacovella
closed
2 months ago
1
Fixes some cache issues in v0.54
#816
bennybp
closed
2 months ago
0
Add tag to task_queue sort index
#815
bennybp
closed
2 months ago
0
Release v0.54
#814
bennybp
closed
2 months ago
0
Fix unique index on base dataset
#813
bennybp
closed
2 months ago
1
Workers stop generating data
#812
peastman
closed
2 months ago
7
Improve task queue performance
#811
bennybp
closed
3 months ago
0
Improve task queue claim query
#810
bennybp
closed
3 months ago
2
Improve fetching speed by allowing for including more of records
#809
bennybp
closed
2 months ago
0
Better handling of missing tags/programs from managers
#808
bennybp
closed
3 months ago
0
Compute managers cause SQL error if an executor has no programs
#807
bennybp
closed
3 months ago
0
Update "QCArchive in 15 minutes" tutorial to use `get_properties_df`
#806
janash
closed
3 months ago
0
Behavior if specification doesn't exist in a record
#805
chrisiacovella
opened
3 months ago
0
NEB update
#804
hjnpark
closed
3 months ago
0
Fix ordering bug in reactions
#803
bennybp
closed
4 months ago
0
Implement client-side dataset caching
#802
bennybp
closed
4 months ago
4
Cleanup some ORM stuff - better exclude handling
#801
bennybp
closed
5 months ago
0
Release v0.53
#800
bennybp
closed
5 months ago
0
Miscellaneous improvements and fixes for the next version
#799
bennybp
closed
5 months ago
0
Molecules coming from the DB should be marked as validated
#798
bennybp
closed
5 months ago
0
Rework dataset model internals a bit
#797
bennybp
closed
6 months ago
0
Update dependencies
#796
bennybp
closed
7 months ago
0
Release v0.52
#795
bennybp
closed
7 months ago
0
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