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MolSSI
/
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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Migrate away from datetime.utctime() & make server more timezone aware
#794
bennybp
closed
7 months ago
0
More small JWT improvements
#793
bennybp
closed
7 months ago
0
Add ability to get status overview of child records
#792
bennybp
closed
7 months ago
0
Add `TorsionDriveRecord.status` method giving status counts of its children `OptimizationRecord`s
#791
dotsdl
closed
7 months ago
1
`ConnectionRefusedError` after using an idle client some time later
#790
dotsdl
closed
7 months ago
2
Fix arrow direction in task diagram
#789
bennybp
closed
7 months ago
0
Diagram indicating result flow from compute managers to server has arrow wrong direction
#788
dotsdl
closed
7 months ago
2
Enable Pydantic v1/v2 dual-compatibility
#787
mattwthompson
closed
8 months ago
5
Timeout submitting large dataset
#786
peastman
closed
7 months ago
4
Some small pre-3.12 cleanups
#785
bennybp
closed
8 months ago
0
Compute managers shutting down early
#784
peastman
closed
7 months ago
4
Fix handling of JWT refresh tokens
#783
bennybp
closed
8 months ago
0
[WIP] Python 3.12 support
#782
bennybp
opened
8 months ago
3
Fix issues with snowflake shutdowns
#781
bennybp
closed
8 months ago
0
All jobs are failing
#780
peastman
closed
7 months ago
13
Allow compute managers to use micromamba
#779
bennybp
opened
8 months ago
0
Small post-release fixes
#778
bennybp
closed
8 months ago
0
Fix release notes date/formtting
#777
bennybp
closed
8 months ago
0
Release v0.51
#776
bennybp
closed
8 months ago
0
Add automatic batching in ds.add_entries() and ds.submit()
#775
bennybp
closed
8 months ago
0
Remove client version checks and start new compatibility guarantees
#774
bennybp
closed
8 months ago
0
Improve manager logging of task information
#773
bennybp
closed
8 months ago
2
Why do some records have error set?
#772
peastman
opened
8 months ago
17
NEBRecord can return final_chain now.
#771
hjnpark
closed
4 months ago
0
Miscellaneous updates to tests & GHA
#770
bennybp
closed
8 months ago
0
Faster/better addition of dataset entries
#769
bennybp
closed
8 months ago
1
Allow env vars for compute manager paths
#768
bennybp
closed
8 months ago
1
Different log file for each manager process
#767
peastman
closed
8 months ago
3
Wrong typecasting in records
#766
chrisiacovella
opened
9 months ago
1
Improve compile_values and related functions
#765
janash
closed
8 months ago
2
Implement getting computed properties for a dataset
#764
bennybp
closed
9 months ago
1
Resetting records should not affect running records
#763
bennybp
closed
9 months ago
1
Add display of number of records in a dataset
#762
bennybp
closed
9 months ago
2
Handle duplicates and renames in qcvars
#761
bennybp
closed
9 months ago
1
Enable existing_ok=True for creating datasets
#760
bennybp
closed
9 months ago
1
Implement getting reason a record is waiting
#759
bennybp
closed
9 months ago
1
Implement retries for spurious connection issues
#758
bennybp
closed
9 months ago
6
A few miscellaneous tweaks
#757
bennybp
closed
9 months ago
1
Creating a fast way to get dataset size
#756
j-wags
closed
9 months ago
1
add environment variables to docs build
#755
janash
closed
9 months ago
0
add quickstart files
#754
janash
closed
9 months ago
0
Improvements to JWT handling
#753
bennybp
closed
9 months ago
1
Detect geoip test data and skip if not there
#752
bennybp
closed
9 months ago
1
Assorted small cleanups
#751
bennybp
closed
9 months ago
1
Use computed column for dataset lname
#750
bennybp
closed
9 months ago
2
Caching inside datasets
#749
bennybp
closed
9 months ago
1
Optimization + Singlepoint workflow
#748
bennybp
opened
9 months ago
0
Small doc fix
#747
dotsdl
closed
9 months ago
0
Some small docs & GHA cleanup
#746
bennybp
closed
9 months ago
2
Adding compute manager documentation, with examples
#745
dotsdl
closed
9 months ago
5
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