ScientificPython
ScientificPython is an open source library of scientific tools for the Python programming language. Its development started in 1995.[1]
It has not been updated since October 1, 2014.[2]
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[3] and the software nMoldyn that uses molecular dynamics trajectories to predict neutron scattering spectra.[4][5] 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
- ↑ "ScientificPython". http://dirac.cnrs-orleans.fr/ScientificPython/.
- ↑ "SourceSup: ScientificPython: Project Home". https://sourcesup.renater.fr/projects/scientific-py/.
- ↑ 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. doi:10.1002/jcc.10243. PMID 12632481.
- ↑ 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.
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