Implement uniform interface for loading (stored) wavefunction #260
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eljost
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See Issue #260 on Github. added parsing of XTB wavefunction w/ proper amount of electrons and contraction coefficient fixing. wtf XTB. mod: deprecated json_dump in favor of wavefunction_dump in ORCA
eljost
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Aug 7, 2023
See Issue #260 on Github. added parsing of XTB wavefunction w/ proper amount of electrons and contraction coefficient fixing. wtf XTB. mod: deprecated json_dump in favor of wavefunction_dump in ORCA
eljost
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Nov 10, 2023
See Issue #260 on Github. added parsing of XTB wavefunction w/ proper amount of electrons and contraction coefficient fixing. wtf XTB. mod: deprecated json_dump in favor of wavefunction_dump in ORCA
eljost
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Oct 2, 2024
See Issue #260 on Github. added parsing of XTB wavefunction w/ proper amount of electrons and contraction coefficient fixing. wtf XTB. mod: deprecated json_dump in favor of wavefunction_dump in ORCA
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Implement the ability to load stored/calculate wavefunctions.
OverlapCalculators
Ground-state calculators
Calculators should support the argument
wavefunction_dump. ORCA currently supportsjson_dump.Overall the wavefunction files created by the various programs should be dumped, parsed, converted to a format native to pysisyphus and then dumped again in this format (HDF5?). Otherwise, much space is wasted with many
.molden,.jsonfiles etc.The text was updated successfully, but these errors were encountered: