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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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Cannot restore database
#697
lilyminium
opened
2 years ago
0
Cannot connect to database via Unix socket
#696
lilyminium
closed
11 months ago
1
Missing dependencies in Quickstart notebook environment
#695
lilyminium
closed
11 months ago
1
QCElemental 0.23.0 update
#694
jthorton
closed
2 years ago
10
`additional_keywords` to address openforcefield/openff-qcsubmit#167
#693
dotsdl
closed
2 years ago
6
Release 0.15.7
#692
bennybp
closed
2 years ago
2
Hack fix for d3 calculations which shouldn't be split in the planner
#691
bennybp
closed
2 years ago
4
QCFractal 0.15.6 🙅♀️ QCElemental 0.23.0 ?
#690
lilyminium
closed
2 years ago
3
Validate or clean `add_compute` input before submission
#689
lilyminium
closed
11 months ago
1
wb97m-d3bj, b97-d3bj methods fail because of splitting into functional+dispersion correction calculations
#688
pavankum
closed
2 years ago
1
Build docs on GHA/Host on GH Pages
#687
bennybp
closed
2 years ago
1
Pin qcelemental/qcengine versions
#686
bennybp
closed
2 years ago
1
Fix a few small QCFractal server issues
#685
bennybp
closed
2 years ago
1
Fix #683
#684
jthorton
closed
2 years ago
4
Compute keywords have inconsistent alias case sensitvity
#683
jthorton
closed
2 years ago
0
In-server, policy-based error cycling
#682
dotsdl
closed
11 months ago
1
Release v0.15.6
#681
bennybp
closed
3 years ago
2
Fix incorrect reporting in collection status
#680
bennybp
closed
3 years ago
1
Fix typo utf=8 -> utf-8
#679
bennybp
closed
3 years ago
1
Fix pandas/byte array conversion in views (and other CI issues)
#678
bennybp
closed
3 years ago
1
What is stored in `OptimizationRecord.trajectory`?
#677
SimonBoothroyd
closed
11 months ago
1
Make fields of provenance not null, and fix other validation issues
#676
bennybp
closed
3 years ago
2
Small shim in `FractalClient.query_results` for old Result models
#675
dotsdl
closed
3 years ago
2
`FractalClient.query_results` gives dict for query with no use of `include`
#674
dotsdl
closed
11 months ago
1
Allow selecting by status in ds.get_records
#673
bennybp
closed
3 years ago
1
Added ability to add compute specs to only a subset of entries in Dataset
#672
dotsdl
closed
3 years ago
4
[WIP] PortalClient - MVP 01 - `next` rebase
#671
dotsdl
closed
2 years ago
2
Adds Google Tag Manager Container to QCPortal Docs for GA4
#670
SinaMostafanejad
closed
11 months ago
1
Adds Google Tag Manager Container to QCFractal Docs for GA4
#669
SinaMostafanejad
closed
11 months ago
1
Make molecules not unique by hash again
#668
bennybp
closed
3 years ago
3
Restrict sqlalchemy versions to < 1.4
#667
bennybp
closed
3 years ago
1
Release v0.15.3
#666
bennybp
closed
3 years ago
1
ResultRecord.get_molecule() caching without client
#665
SimonBoothroyd
closed
11 months ago
1
Adds indices to base_result and access_log
#664
bennybp
closed
3 years ago
1
Add unique indices for base_result and molecule
#663
bennybp
closed
3 years ago
1
Unable to find requested entry.
#662
njzjz
closed
11 months ago
2
[WIP] PortalClient - MVP 01
#661
dotsdl
closed
3 years ago
7
Requiring python >=3.7, numpy >=1.17
#660
dotsdl
closed
3 years ago
1
Adopt Python support schedule from NEP 29
#659
dotsdl
closed
3 years ago
1
[WIP] Improve handling of errored calculation
#658
bennybp
closed
3 years ago
4
Improves QCPortal's Documentation
#657
SinaMostafanejad
closed
3 years ago
2
Force newer version of pyarrow
#656
bennybp
closed
3 years ago
1
Pin gau2grid to 2.0.3
#655
bennybp
closed
3 years ago
1
[WIP] Flask authorization refactor
#654
doaa-altarawy
closed
2 years ago
14
[WIP] Fix some orphan KVStore issues
#653
bennybp
closed
3 years ago
2
Generalized upsert functionality in socket
#652
bennybp
closed
3 years ago
10
Allow increase of `maxiter` for OptimizationDatasets
#651
dotsdl
closed
11 months ago
1
Remove casting of indices to lowercase in dataset submission
#650
dotsdl
closed
11 months ago
1
Use v2 of setup-miniconda
#649
bennybp
closed
3 years ago
1
Service errors should always be compute errors
#648
bennybp
closed
3 years ago
1
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