GitHub topics: radial-pair-correlation-function
elcorto/pwtools
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.
Language: Python - Size: 21.9 MB - Last synced at: 15 days ago - Pushed at: 9 months ago - Stars: 66 - Forks: 15
Related Keywords
ase
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cp2k
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cpmd
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kernel-regression
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kernel-ridge-regression
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lammps
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molecular-dynamics
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multivariate-regression
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parameter-sweep
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polynomial-regression
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postprocessing
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preprocessing
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python
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quantum-espresso
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quasi-harmonic-approximation
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radial-basis-function
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radial-distribution-function
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radial-pair-correlation-function
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sqlite
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