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Make pymatgen optional

Status: Open.

#66 In Matgenix/turbomoleio;

· davidwaroquiers opened on Nov 20, 2024

Versions of pymatgen and monty

Status: Open.

#40 In Matgenix/turbomoleio;

· davidwaroquiers opened on Jun 15, 2023

PeriodicSystems from file does not work

Status: Open.

#39 In Matgenix/turbomoleio;

· davidwaroquiers opened on Jun 14, 2023

define runner cannot run properly if the coord file only contains one atom.

Status: Open.

#38 In Matgenix/turbomoleio;

· WentongZhou opened on Apr 24, 2023

Best way to specify a custom basis set library?

Status: Open.

#36 In Matgenix/turbomoleio;

· wladerer opened on Jan 27, 2023

Energy Decomposition Analysis output parsing

Status: Open.

#35 In Matgenix/turbomoleio;

· WentongZhou opened on Jan 27, 2023

Default values in turbomoleio vs turbomole

Status: Open.

#32 In Matgenix/turbomoleio;

· davidwaroquiers opened on Jan 25, 2023

Make turbomoleio installable through conda

Status: Open.

#24 In Matgenix/turbomoleio;

· davidwaroquiers opened on Feb 21, 2022

Old dispersion not working anymore in Turbomole 7.5

Status: Open.

#22 In Matgenix/turbomoleio;

· davidwaroquiers opened on Feb 18, 2022

Allow writing inputs for periodic structures with the $lattice datagroup

Status: Open.

#16 In Matgenix/turbomoleio;

· davidwaroquiers opened on Feb 4, 2022

Default filename for Gradient's from_file method

Status: Open.

#15 In Matgenix/turbomoleio;

· davidwaroquiers opened on Jan 20, 2022

Parsing of energy data group

Status: Open.

#6 In Matgenix/turbomoleio;

· davidwaroquiers opened on Jul 8, 2021