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Pull requests: MolSSI/QCElemental

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Pull requests list

Molparse Enhancement Project enhancement discussion
#20 by dgasmith was merged Jan 27, 2019 Loading…
13
ci: let's actually test different pythons!
#4 by loriab was merged Sep 29, 2018 Loading…
1
update for qcschema 44 and 53
#6 by loriab was merged Oct 23, 2018 Loading…
1
Provenance
#7 by loriab was merged Oct 26, 2018 Loading…
3 tasks done
fix installed tests
#8 by loriab was merged Oct 27, 2018 Loading…
4
provenance fixes. prepare for 0.1.1
#9 by loriab was merged Oct 30, 2018 Loading…
1
covalent radii
#10 by loriab was merged Nov 3, 2018 Loading…
2 tasks done
9
dict provenance and connectivity
#12 by loriab was merged Dec 14, 2018 Loading…
2
enhance unnp fn
#13 by loriab was merged Jan 20, 2019 Loading…
7
Add Molecule Pydantic Object
#14 by Lnaden was merged Jan 21, 2019 Loading…
32
Add the new Results and ResultsInput models to Repo
#16 by Lnaden was merged Jan 22, 2019 Loading…
17
Reworked the Results model to to generalize a few functions and have graceful errors
#17 by Lnaden was merged Jan 25, 2019 Loading…
28
get travis-ci working
#1 by loriab was merged Sep 1, 2018 Loading…
Docs: Patches build failures by using conda-env/base.yaml for build Bug Code execution error
#19 by dgasmith was closed Jan 25, 2019 Loading…
4
Update from_schema.py
#21 by loriab was merged Jan 27, 2019 Loading…
1
Update changelog for 0.2.2 Enhancement Project enhancement discussion
#23 by Lnaden was merged Jan 29, 2019 Loading…
1
QCFractal: Updates models for compat Enhancement Project enhancement discussion
#24 by dgasmith was merged Jan 29, 2019 Loading…
2
collect testing tools
#25 by loriab was merged Feb 8, 2019 Loading…
1 task done
27
Update changelog for 0.2.3 release
#26 by Lnaden was merged Jan 29, 2019 Loading…
1
Molecule Measurements Enhancement Project enhancement discussion
#27 by dgasmith was merged Feb 5, 2019 Loading…
9
Improved import time Enhancement Project enhancement discussion
#28 by dgasmith was merged Feb 7, 2019 Loading…
12
Fixes measure dihedrals Bug Code execution error
#30 by dgasmith was merged Feb 14, 2019 Loading…
4
Minor cleanups for v0.2.5 Enhancement Project enhancement discussion
#31 by dgasmith was merged Feb 14, 2019 Loading…
10
Pydantic v0.20 fixes Enhancement Project enhancement discussion
#32 by dgasmith was merged Feb 18, 2019 Loading…
3
adapt for numpy v2
#338 by loriab was merged Jun 21, 2024 Loading…
4 tasks done
1
ProTip! What’s not been updated in a month: updated:<2024-06-22.