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Cannot deepcopy the Atoms object post calculation

enhancementNew feature or requestNew feature or request

xtbRelated to the upstream xtb dependencyRelated to the upstream xtb dependency

Status: Open.

#68 In grimme-lab/xtb-python;

· Andrew-S-Rosen opened on Jan 25, 2022

geometry optimisation with fixed dihedral

duplicateThis issue or pull request already existsThis issue or pull request already exists

enhancementNew feature or requestNew feature or request

xtbRelated to the upstream xtb dependencyRelated to the upstream xtb dependency

Status: Open.

#67 In grimme-lab/xtb-python;

· xiki-tempula opened on Jan 22, 2022

py-xtb and xtb report different solvation energies

xtbRelated to the upstream xtb dependencyRelated to the upstream xtb dependency

Status: Open.

#52 In grimme-lab/xtb-python;

· leifjacobson opened on Jun 4, 2021

Can the output of python api include the HB energy ,XB energy,electrostat energy and repulsion energy ?

xtbRelated to the upstream xtb dependencyRelated to the upstream xtb dependency

Status: Open.

#51 In grimme-lab/xtb-python;

· boyuezhong opened on May 19, 2021

QCSchema Error handling

qcaRelated to the QCArchive infrastructureRelated to the QCArchive infrastructure

xtbRelated to the upstream xtb dependencyRelated to the upstream xtb dependency

Status: Open.

#33 In grimme-lab/xtb-python;

· jthorton opened on Oct 26, 2020

Can't redirect stdout from calculator singlepoint()

xtbRelated to the upstream xtb dependencyRelated to the upstream xtb dependency

Status: Open.

#31 In grimme-lab/xtb-python;

· craldaz opened on Oct 11, 2020