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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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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
4 years ago
1
Is there a way to mark "INCOMPLETE" records as "ERRORED" (or re-run them)?
#599
dotsdl
closed
1 year ago
1
Add utility for setting default driver/units
#598
WardLT
closed
1 year ago
3
Add ability to query managers from portal
#597
bennybp
closed
4 years ago
0
Completed tasks not being pushed because server returns Entity Too Large
#596
trevorgokey
closed
1 year ago
10
Allow YAML file defaults (especially 'server' information and password) to be stored in `~/.qca/`
#595
jchodera
opened
4 years ago
0
Add option to limit the number of jobs pulled from the server
#594
trevorgokey
closed
3 years ago
2
Fix datasets status test
#593
doaa-altarawy
closed
4 years ago
1
queue_get_next() item retrieval performance upgrade
#592
codtiger
closed
4 years ago
1
Can't serialize to JSON
#591
mattwthompson
closed
1 year ago
7
Client-side aggregation of datasets
#590
trevorgokey
opened
4 years ago
0
Replace curl with wget in travis
#589
bennybp
closed
4 years ago
0
Fixes errors in collections status() functionality (Issue #586)
#588
bennybp
closed
4 years ago
1
Wrong error when adding keywords
#587
jthorton
closed
4 years ago
2
Exception raised in dataset status()
#586
bennybp
closed
4 years ago
4
Installation of qcfractal conda package registers pytest options for whole environment
#585
dotsdl
closed
1 year ago
1
Tasks submission to queue database optimization
#584
codtiger
closed
4 years ago
2
Change conda-envs to use dev psi4
#583
mattwelborn
closed
4 years ago
7
RDS: fix issue when stoich has only one molecule
#582
mattwelborn
closed
4 years ago
1
Results basis=none query misses key restraint
#581
dgasmith
closed
1 year ago
0
[WIP] Documentation Correction os sqlalchemy_socket.py
#580
codtiger
closed
4 years ago
4
JSON-Ext in most SQL fields
#579
dgasmith
closed
1 year ago
0
Revert "Pin pint !=0.11" 🤞
#578
mattwelborn
closed
4 years ago
2
RDS: visualize skip incomplete columns
#577
mattwelborn
closed
4 years ago
1
Pin pint !=0.11
#576
mattwelborn
closed
4 years ago
2
add_results and update_results performance imporvement + benchmark files
#575
codtiger
closed
4 years ago
7
Services: Fixes gridoptimization to allow other constraints
#574
dgasmith
closed
4 years ago
2
benchmark file added + add_results and update_results performance imporvement
#573
codtiger
closed
4 years ago
1
Fix get_values for reaction-type ReactionDatasets
#572
mattwelborn
closed
4 years ago
1
add_results and update_results bulk function support
#571
codtiger
closed
4 years ago
0
SAPT0 in ReactionDataset tries to compute monomer energies
#570
mattwelborn
closed
1 year ago
0
ProcessPoolExecutor Shutdown
#569
dgasmith
closed
1 year ago
1
Portal changelog for 0.13.1
#568
mattwelborn
closed
4 years ago
0
Changelog for 0.13.1
#567
mattwelborn
closed
4 years ago
0
Dataset: add list_keywords
#566
mattwelborn
closed
4 years ago
1
Return collected records in `query`
#565
btjanaka
closed
4 years ago
2
Services: ensure protocols from are passed to procedures, fixes #563
#564
dgasmith
closed
4 years ago
2
Torsion/GridOptimization Protocol Tracking
#563
dgasmith
closed
4 years ago
0
Restraint indices out of bounds in Trivalent Nitrogen Set 3
#562
btjanaka
closed
4 years ago
8
Dataset: fix bug revealed by pandas 1.0
#561
mattwelborn
closed
4 years ago
7
[WIP] [draft] Add a TS search module
#560
alongd
closed
1 year ago
5
Fix conda paths in dockerfiles
#559
mattwelborn
closed
4 years ago
0
[WIP] update snowflake dockerfile
#558
mattwelborn
closed
3 years ago
0
[DNM] CI debug
#557
mattwelborn
closed
4 years ago
4
Storage: canonicalize molecular formula before query
#556
mattwelborn
closed
4 years ago
1
QCArchive top bar to module documentation page not working
#555
ahurta92
closed
4 years ago
1
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