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Pull requests list

Patch attribute parsing errors
#48 by jessbade was merged Feb 28, 2025 Loading…
Fix cosmo.xyz parsing error
#46 by jessbade was merged Feb 21, 2025 Loading…
@jessbade
1
Update wrapper and parsing functionality for mobility calculation, through Boltzmann averaging
#45 by smcolby was merged Jan 25, 2025 Loading…
Ensure successful execution through CCS and NMR chemical shifts
#44 by smcolby was merged Jan 8, 2025 Loading…
Update continuous integration to use rattler-build
#43 by smcolby was merged Dec 19, 2024 Loading…
Update conda recipe and actions for continuous integration
#42 by smcolby was merged Dec 18, 2024 Loading…
Separate finish and parse functionality
#41 by smcolby was merged Dec 12, 2024 Loading…
Remove openbabel
#40 by smcolby was merged Jul 23, 2024 Loading…
Overhaul MD code to support decoupling of separate run/parsing functionality
#37 by smcolby was merged May 1, 2024 Loading…
Incorporate charge handling
#36 by smcolby was merged May 1, 2024 Loading…
Update to rdkit md default
#35 by jessbade was merged Apr 30, 2024 Loading…
Separate parsers
#33 by smcolby was merged Jul 23, 2024 Loading…
Reenable attribute propagation from QM result to geometry instance
#31 by smcolby was merged Apr 15, 2024 Loading…
Add ORCA as QM backend
#26 by smcolby was merged Feb 21, 2024 Loading…
RDKit MD
#24 by jessbade was merged Feb 20, 2024 Loading…
Version change
#19 by jessbade was merged Jan 26, 2024 Loading…
Fix XTB single point optimization functionality
#17 by smcolby was merged Sep 22, 2023 Loading…
Add method to add implicit hydrogens
#15 by smcolby was merged Sep 20, 2023 Loading…
Tinker overhaul
#13 by jessbade was merged Aug 29, 2023 Loading…
Add adduct ensemble functionality
#12 by smcolby was merged Aug 10, 2023 Loading…
Add frequency to default template
#5 by jessbade was merged May 19, 2023 Loading…
Bade 2023
#4 by jessbade was merged May 19, 2023 Loading…
Bade 2023
#3 by jessbade was merged May 19, 2023 Loading…
import syntax for openbabel 3.0
#2 by FelicityN was closed Feb 7, 2020 Loading…
1
ProTip! Exclude everything labeled bug with -label:bug.