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12 Open 10 Closed
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Issues list

Make pymatgen optional
#66 opened Nov 20, 2024 by davidwaroquiers
Versions of pymatgen and monty
#40 opened Jun 15, 2023 by davidwaroquiers
@davidwaroquiers
1
PeriodicSystems from file does not work
#39 opened Jun 14, 2023 by davidwaroquiers
@davidwaroquiers
define runner cannot run properly if the coord file only contains one atom.
#38 opened Apr 24, 2023 by WentongZhou
1
Best way to specify a custom basis set library?
#36 opened Jan 27, 2023 by wladerer
Energy Decomposition Analysis output parsing
#35 opened Jan 27, 2023 by WentongZhou
1
Default values in turbomoleio vs turbomole
#32 opened Jan 25, 2023 by davidwaroquiers
Make turbomoleio installable through conda
#24 opened Feb 21, 2022 by davidwaroquiers
Old dispersion not working anymore in Turbomole 7.5
#22 opened Feb 18, 2022 by davidwaroquiers
Allow writing inputs for periodic structures with the $lattice datagroup
#16 opened Feb 4, 2022 by davidwaroquiers
Default filename for Gradient's from_file method
#15 opened Jan 20, 2022 by davidwaroquiers
Parsing of energy data group
#6 opened Jul 8, 2021 by davidwaroquiers
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