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autoqchem.openbabel_functions

Status: Open.

#25 In doyle-lab-ucla/auto-qchem;

· AlbaCarCer opened on Oct 4, 2023

Known bug for v1.2.6

Status: Open.

#23 In doyle-lab-ucla/auto-qchem;

· beef-broccoli opened on Jun 1, 2023

mongoDB multiple client connections for a single execution

Status: Open.

#21 In doyle-lab-ucla/auto-qchem;

· beef-broccoli opened on Jun 1, 2023

Gaussian inputs for differents computational parameters have same name

bugSomething isn't workingSomething isn't working

wontfixThis will not be worked onThis will not be worked on

Status: Open.

#12 In doyle-lab-ucla/auto-qchem;

· truejulosdu13 opened on Dec 9, 2022

DB Descriptors: duplicate molecules results in sum of molecule descriptors not Boltzmann average

bugSomething isn't workingSomething isn't working

Status: Open.

#8 In doyle-lab-ucla/auto-qchem;

· samellis opened on Apr 13, 2022