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library: tbliteRelated to the tblite library dependencyRelated to the tblite library dependency
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This is a tracking issue to integrate the tblite library with xtb
.
To get the PBC support in xtb
finally in a usable state we have to integrate the tblite library which started as a spin off to support the xTB methods in DFTB+.
This will enable:
- customizable and programmatically accessible parameter files (breaking change in the parameter format, again)
- periodic boundary condition support for GFN1-xTB and GFN2-xTB
Things to take care of first:
- integration of solvation models, here in
xtb
or in library?
Support solvation models tblite/tblite#23 - external potentials, defined by
xtb
or in library?
Support external point charges tblite/tblite#22 - support for GFN0-xTB in library?
Support for non-selfconsistent xTB methods tblite/tblite#29
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library: tbliteRelated to the tblite library dependencyRelated to the tblite library dependency