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Pull requests: MolSSI/QCElemental

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Pull requests list

get travis-ci working
#1 by loriab was merged Sep 1, 2018 Loading… updated Oct 2, 2018
Molparse
#3 by loriab was merged Sep 28, 2018 Loading… updated Oct 2, 2018
18
ci: let's actually test different pythons!
#4 by loriab was merged Sep 29, 2018 Loading… updated Oct 2, 2018
1
update for qcschema 44 and 53
#6 by loriab was merged Oct 23, 2018 Loading… updated Oct 23, 2018
1
Provenance
#7 by loriab was merged Oct 26, 2018 Loading… updated Oct 26, 2018
3 tasks done
fix installed tests
#8 by loriab was merged Oct 27, 2018 Loading… updated Oct 27, 2018
4
provenance fixes. prepare for 0.1.1
#9 by loriab was merged Oct 30, 2018 Loading… updated Oct 30, 2018
1
covalent radii
#10 by loriab was merged Nov 3, 2018 Loading… updated Nov 3, 2018
2 tasks done
9
dict provenance and connectivity
#12 by loriab was merged Dec 14, 2018 Loading… updated Jan 20, 2019
2
enhance unnp fn
#13 by loriab was merged Jan 20, 2019 Loading… updated Jan 20, 2019
7
Reworked the Results model to to generalize a few functions and have graceful errors
#17 by Lnaden was merged Jan 25, 2019 Loading… updated Jan 25, 2019
28
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… updated Jan 25, 2019
4
Molparse Enhancement Project enhancement discussion
#20 by dgasmith was merged Jan 27, 2019 Loading… updated Jan 27, 2019
13
Update from_schema.py
#21 by loriab was merged Jan 27, 2019 Loading… updated Jan 27, 2019
1
Update changelog for 0.2.2 Enhancement Project enhancement discussion
#23 by Lnaden was merged Jan 29, 2019 Loading… updated Jan 29, 2019
1
Update changelog for 0.2.3 release
#26 by Lnaden was merged Jan 29, 2019 Loading… updated Jan 29, 2019
1
Fixes measure dihedrals Bug Code execution error
#30 by dgasmith was merged Feb 14, 2019 Loading… updated Feb 14, 2019
4
Pydantic v0.20 fixes Enhancement Project enhancement discussion
#32 by dgasmith was merged Feb 18, 2019 Loading… updated Feb 18, 2019
3
Pydantic Datum class
#34 by loriab was merged Feb 25, 2019 Loading… updated Feb 25, 2019 v0.3
7
qcschema_molecule version 2
#33 by loriab was merged Feb 26, 2019 Loading… updated Feb 26, 2019
2 tasks done
6
Changelog v0.3.0 and Documentation Documentation Unclear or incorrect documentation
#36 by dgasmith was merged Feb 27, 2019 Loading… updated Feb 27, 2019 v0.3
2
QCA Sphinx Theme Documentation Unclear or incorrect documentation
#37 by dgasmith was merged Mar 3, 2019 Loading… updated Mar 3, 2019
3
collect testing tools
#25 by loriab was merged Feb 8, 2019 Loading… updated Mar 4, 2019
1 task done
27
make python setup.py test work Enhancement Project enhancement discussion Testing Testing bug or enhancement
#39 by loriab was merged Mar 4, 2019 Loading… updated Mar 4, 2019
1
5
pytest requirement update
#41 by loriab was merged Mar 4, 2019 Loading… updated Mar 5, 2019
2
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