DFTB+ developers group

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14 repositories

recipes
Public
DFTB+ recipes
dftbplus user-documentation
Creative Commons Attribution Share Alike 4.0 International
•24•10•2•3•Updated Mar 25, 2025Mar 25, 2025
dftbplus
Public
DFTB+ general package for performing fast atomistic simulations
quantum-mechanics density-functional-theory tight-binding atomistic-simulations dftb
Fortran
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Other
•167•351•52•55•Updated Mar 18, 2025Mar 18, 2025
develguide
Public
DFTB+ developer guide
developer-documentation dftbplus
Other
•5•2•2•1•Updated Mar 4, 2025Mar 4, 2025
libnegf
Public
Fortran
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Other
•12•0•0•0•Updated Feb 21, 2025Feb 21, 2025
skprogs
Public
Basic programs for generating Slater-Koster files for the DFTB-method
quantum-mechanics density-functional-theory tight-binding dftb slater-koster
Fortran
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GNU Lesser General Public License v3.0
•19•25•11•2•Updated Feb 6, 2025Feb 6, 2025
testparams
Public
Parametrisations used for testing DFTB+
4•1•0•1•Updated Jan 8, 2025Jan 8, 2025
scalapackfx
Public
Modern Fortran wrappers around ScaLAPACK routines
fortran scalapack wrappers
Fortran
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BSD 2-Clause "Simplified" License
•6•18•0•1•Updated Sep 6, 2024Sep 6, 2024
mpifx
Public
Modern Fortran wrappers around MPI routines
fortran mpi wrappers
Fortran
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BSD 2-Clause "Simplified" License
•13•34•8•2•Updated Jun 23, 2024Jun 23, 2024
dftbplus.github.io
Public
Github pages for dftbplus
CSS
•1•0•0•0•Updated Feb 6, 2024Feb 6, 2024
hsd-python
Public
Python routines to manipulate HSD data
Python
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BSD 2-Clause "Simplified" License
•6•5•7•5•Updated Jan 28, 2024Jan 28, 2024
skpar
Public
Python
•
Other
•9•10•3•0•Updated Mar 29, 2023Mar 29, 2023
dftbplus-ase
Public
DFTB+ calculator for ASE
Python
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GNU Lesser General Public License v3.0
•3•6•1•1•Updated Jun 24, 2022Jun 24, 2022
dftd3-lib
Public
Library version of S. Grimmes DFTD3 code.
Fortran
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Other
•4•11•0•0•Updated May 19, 2022May 19, 2022
develpages
Public
Files and scripts used to generate DFTB+ developer pages
SCSS
•2•1•0•0•Updated Jan 13, 2022Jan 13, 2022