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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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Adding compute manager documentation, with examples
#745
dotsdl
closed
10 months ago
5
remove old manager from pyproject
#744
loriab
closed
10 months ago
2
update license year
#743
loriab
closed
10 months ago
2
Batch record retrieval
#742
chrisiacovella
closed
7 months ago
21
Add use of retries with exponential backoff to `PortalClient` requests
#741
dotsdl
closed
9 months ago
1
Local data persistence & caching
#740
chrisiacovella
opened
10 months ago
6
Some datasets have placeholder spec names after migration
#739
j-wags
opened
10 months ago
7
update docs styling
#738
janash
closed
11 months ago
0
distutils has no attribute version
#737
chrisiacovella
closed
10 months ago
1
Enable Pydantic v2 using v1 API
#736
Lnaden
closed
8 months ago
8
FractalClient incompatible with pydantic 2
#735
IgnacioJPickering
closed
10 months ago
1
SSL error on creating FractalSnowflakeHandler
#734
ntBre
closed
10 months ago
2
Make `base_folder` optional
#733
hadim
opened
1 year ago
0
[next branch] Few tweaks
#732
hadim
closed
10 months ago
1
[next branch] Issue using the Slurm executor
#731
hadim
closed
1 year ago
4
[next branch] Failing migrations: backup/restore full instance?
#730
hadim
closed
1 year ago
5
`FractalComputeConfig` inherit from `BaseSettings` instead of `BaseModel`
#729
hadim
opened
1 year ago
2
[next branch] no logs when `verbose=False`
#728
hadim
closed
1 year ago
12
[next branch] `urllib.parse.urlparse(full_uri)` fails with Unix socket
#727
hadim
closed
10 months ago
5
[next branch] `QueueManagerSettings` is lacking `env_prefix`
#726
hadim
closed
1 year ago
1
[next branch] recommended max number of molecules in a dataset
#725
hadim
closed
1 year ago
2
[next branch] what is the difference between `qcfractal-manager` and `qcfractal-compute-manager`
#724
hadim
closed
1 year ago
2
Oauth2 token
#723
hadim
opened
1 year ago
0
`set` causes issues in `qcfractal.interface.collections.Dataset` objects
#722
cwognum
closed
10 months ago
1
Some questions about using `FractalSnowflake` in a Python script
#721
genesis-jamin
closed
1 year ago
0
Add CodeQL workflow for GitHub code scanning
#720
lgtm-com[bot]
closed
1 month ago
0
Cannot connect to Fractal client server
#719
kntkb
closed
1 year ago
1
remove or patch geoip2 tests
#718
loriab
closed
10 months ago
1
test PR
#717
loriab
closed
10 months ago
1
pydantic model docs, objects.inv, aftermath removing qcel autodoc
#716
loriab
closed
10 months ago
2
Fix `Dataset.to_file` HDF5 functionality
#715
dotsdl
closed
10 months ago
3
Dataset HDF5 broken
#714
jthorton
closed
10 months ago
8
Update git protocol
#713
loriab
closed
10 months ago
2
Quick optimization look up from torsiondrives
#712
jthorton
opened
2 years ago
1
Conda installation doesn't work
#711
keceli
closed
10 months ago
4
Tagging QCPortal new versions with 'release'
#710
pavankum
closed
10 months ago
0
Pin QCEngine 0.22 in setup.py
#709
dotsdl
closed
2 years ago
1
Cleanup for release v0.15.8
#708
bennybp
closed
2 years ago
1
Dataset status
#707
jthorton
closed
10 months ago
2
Can dataset `get_records` drop missing records
#706
jthorton
closed
10 months ago
1
Make saving optional when calling `Dataset.compute`
#705
dotsdl
closed
2 years ago
1
modifed line to eliminate duplicate entries in the return dataframe of a ReactionDataset
#704
stvogt
closed
2 years ago
5
Added example notebook for accessing singlepoint datasets
#703
dotsdl
closed
2 years ago
2
export version in tarball
#702
loriab
closed
2 years ago
1
Attempting to run CI with QCEngine 0.21, QCElemental 0.24
#701
dotsdl
closed
2 years ago
5
Replace use of `concurrent.futures` with `multiprocessing` in `ExecutorAdaptor` for hard-termination of tasks
#700
dotsdl
closed
2 years ago
18
Are temporary files automatically deleted when SIGINT received?
#699
jchodera
closed
2 years ago
6
Cannot pass existing temporary directory to TemporaryPostgres
#698
lilyminium
opened
2 years ago
0
Cannot restore database
#697
lilyminium
opened
2 years ago
0
Cannot connect to database via Unix socket
#696
lilyminium
closed
10 months ago
1
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