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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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Service errors should always be compute errors
#648
bennybp
closed
3 years ago
1
Remove task_id from services (try #2)
#647
bennybp
closed
3 years ago
1
Fix extra task_id in old service records
#646
bennybp
closed
3 years ago
1
Bump allowed client versions
#645
bennybp
closed
3 years ago
1
v0.15.0 Final PR
#644
bennybp
closed
3 years ago
1
[WIP] Conceptual split of *_json into *_json, *_dict methods on Collections
#643
dotsdl
closed
12 months ago
4
Add QCExport code to devtools
#642
bennybp
closed
3 years ago
0
Fix logged exception in web handler
#641
bennybp
closed
3 years ago
1
Re-enable test_torsiondrive_dataset
#640
bennybp
closed
3 years ago
1
Remove _qcfractal_tags from optimizations extras
#639
bennybp
closed
3 years ago
2
Fix incorrect error in datasets (issue #587)
#638
bennybp
closed
3 years ago
1
Fix shutdown of ProcessPoolExecutor workers
#637
bennybp
closed
3 years ago
1
Enable ability to profile fractal server
#636
bennybp
closed
3 years ago
1
Make some database columns not nullable
#635
bennybp
closed
3 years ago
2
Remove error column from task_queue
#634
bennybp
closed
3 years ago
2
Remove task_id from base_result table
#633
bennybp
closed
3 years ago
1
Fix ordering of initial/final molecule in torsiondrive service
#632
bennybp
closed
3 years ago
1
Small fixes for error handling
#631
bennybp
closed
3 years ago
1
Enable gha for PRs from forks
#630
bennybp
closed
3 years ago
2
Capture stdout for torsion drives
#629
bennybp
closed
3 years ago
1
CI via Github Actions
#628
dotsdl
closed
3 years ago
9
A TorsionDrive record with status "complete" but IndexErrors in get_final_molecules() and get_final_results()
#627
maxentile
closed
3 years ago
4
Fix printing of client version
#626
bennybp
closed
3 years ago
0
Miscellaneous Cleanup
#625
bennybp
closed
3 years ago
2
Lock task queue rows when requesting tasks
#624
bennybp
closed
3 years ago
1
[WIP] Update versions of python
#623
bennybp
closed
3 years ago
14
v0.14.0 Final PR
#622
bennybp
closed
3 years ago
1
Fix connection strings in alembic
#621
bennybp
closed
3 years ago
1
Refactoring of procedures
#620
bennybp
closed
3 years ago
5
TypeError: unhashable type: 'OptimizationRecord' when ds.status called on newly created dataset
#619
trevorgokey
closed
12 months ago
2
Compress outputs on managers
#618
bennybp
closed
3 years ago
2
Cli mods
#617
bennybp
closed
3 years ago
1
Fix formatting with black
#616
bennybp
closed
3 years ago
1
Fix bug in add_results
#615
bennybp
closed
3 years ago
12
Insert tasks in bulk rather than one-by-one
#614
WardLT
closed
4 years ago
6
Remove prototype of the dashboard
#613
bennybp
closed
4 years ago
1
Enable compression of KVStore data
#612
bennybp
closed
3 years ago
1
Inserting Tasks is Slow for Large Numbers of Tasks
#611
WardLT
closed
3 years ago
3
Fix task queue index migration
#610
bennybp
closed
4 years ago
3
Update OpenFF prod envs with MM tooling
#609
dotsdl
closed
4 years ago
4
Dataset protocols
#608
jthorton
closed
4 years ago
2
Result table + QCSpec migration + query projection optional join
#607
codtiger
closed
3 years ago
5
Torsioninitmol mapping class replacing table representation
#606
codtiger
closed
4 years ago
6
Switch openff conda envs to use psi4 >1.4a2.dev700,<1.4a2
#605
dotsdl
closed
4 years ago
7
Updated psi4 requirements to 1.3.2 for prod conda envs
#604
dotsdl
closed
4 years ago
5
Make protocols field optional in pydantic models
#603
bennybp
closed
4 years ago
1
Allow 'extras' field to be modified on all objects in QCArchive
#602
dotsdl
opened
4 years ago
0
QCSpec table migration on procedure tables(optimization_procedure, grid_optimization_procedure, torsiondrive_procedure)
#601
codtiger
closed
3 years ago
8
Add compute tags to tasks after submission?
#600
dotsdl
closed
3 years ago
1
Is there a way to mark "INCOMPLETE" records as "ERRORED" (or re-run them)?
#599
dotsdl
closed
12 months ago
1
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