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Pull requests: patonlab/GoodVibes

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Pull requests list

Good vibes for orca5
#86 by Margoju was closed Mar 20, 2025 Loading…
Gv4
#81 by bobbypaton was merged Jul 8, 2024 Loading…
merge updates to master in gv4
#80 by bobbypaton was merged Jul 2, 2024 Loading…
GV4
#79 by bobbypaton was merged Jul 2, 2024 Loading…
@bobbypaton
Update io.py
#78 by bobbypaton was closed Jul 2, 2024 Loading…
Delrotparts addsymm
#76 by Margoju was closed May 14, 2024 Loading…
include a basic parser for Orca thermochemistry data
#71 by attiliocn was closed Nov 21, 2024 • Draft
1
1. Addin glowfreq, 2. NWChem correct roconst
#64 by jvalegre was merged Jul 8, 2023 Loading…
v3.2
#60 by luchini18 was merged Aug 9, 2022 Loading…
@luchini18
Merging cclib with Jupyter Notebook version
#58 by jvalegre was merged Jul 5, 2022 Loading…
Gv2021
#56 by bobbypaton was closed Jul 2, 2022 Loading…
Include G4 calculations
#49 by jvalegre was merged Nov 2, 2021 Loading…
Replace custom output file parsing with cclib
#43 by berquist was merged Jan 23, 2022 Loading…
8
auto inverts freqs depending on the job type
#42 by Margoju was merged May 25, 2021 Loading…
3
create entry_point for goodvibes during installation
#41 by fdroessler was merged Jan 28, 2021 Loading…
Documentation & Moment of Inertia Parsing
#40 by luchini18 was merged Dec 2, 2020 Loading…
Adding NWChem compatibility
#36 by sibo was merged Aug 18, 2020 Loading…
3
Fix reading of multiplicities >= 10
#30 by Andrew-S-Rosen was merged Oct 16, 2019 Loading…
Fix bug in computing values for solvated molecules over a range of temperatures
#27 by hmayes was merged Sep 9, 2019 Loading…
1
GoodVibes v3.0.0
#22 by luchini18 was merged Jul 23, 2019 Loading…
Symmetry correction
#20 by yanfeiguan was closed Jun 4, 2019 Loading…
Fix error with large charges
#13 by jaimergp was merged Jul 28, 2018 Loading…
Add tests and Travis CI
#10 by jaimergp was merged Jan 11, 2018 Loading…
3
A slightly change that solved some issue
#9 by NKUCodingCat was merged Dec 24, 2017 Loading…
1
General update -- reading directly rotational temperatures
#6 by IFunes was merged Dec 11, 2017 Loading…
1
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