ScientificPython
ScientificPython is an open source library of scientific tools for the Python programming language.
The library includes
- mathematical tools like
- Differentiation for functions of any number of variables up to any order
- Numerical integration using the Romberg algorithm
- Newton-Raphson for numerical root finding
- Non-linear least squares fitting
- support for parallel computing
- and several input/output interfaces, notably with
- NetCDF files
- Protein Data Bank files
- Fortran-compatible text formatting
- VRML for 3D visualizations
Qt and Tk widget toolkits are provided for building cross-platform graphical user interfaces.
ScientificPython is released under the CeCILL.
The main developer and maintainer of ScientificPython is Konrad Hinsen of Orléans University who uses it as a building block for his own research code, in particular the molecular modeling toolkit MMTK[1] and the software nMoldyn that uses molecular dynamics trajectories to predict neutron scattering spectra.[2][3] Outside this particular application context, most users are likely to prefer the package SciPy, which has seen a more dynamic evolution in the decade 2000-2010, involving several active developers.
See also
References
- ^ Hinsen K (2000). "The molecular modeling toolkit: A new approach to molecular simulations". Journal of Computational Chemistry. 21 (2): 79–85. doi:10.1002/(SICI)1096-987X(20000130)21:2<79::AID-JCC1>3.0.CO;2-B.
- ^ Róg T, Murzyn K, Hinsen K, Kneller GR; Keiner; Kneller; Schiller (2003). "nMoldyn: A program package for a neutron scattering oriented analysis of molecular dynamics simulations". Journal of Computational Chemistry. 24 (5): 657–667. Bibcode:1995CoPhC..91..191K. doi:10.1016/0010-4655(95)00048-K. PMID 12632481.
{{cite journal}}: CS1 maint: multiple names: authors list (link) - ^ Calandrini, E. Pellegrini, P. Calligari, K. Hinsen, G.R. Kneller (2011). "nMoldyn - Interfacing spectroscopic experiments, molecular dynamics simulations and models for time correlation functions". Collection SFN. 12: 201–232. doi:10.1051/sfn/201112010.
{{cite journal}}: CS1 maint: multiple names: authors list (link)
External links
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