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Showing 5 open source projects for "xtream-codes"

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  • 1
    Argo

    Argo

    ARGO is a program for analysis of electronic structure calculations

    ...This choice symbolizes the pursuit of making the best use of quantum chemical calculation results. ARGO facilitates the analysis of results obtained from quantum chemistry codes, specifically Gaussian. This task is achieved through a set of Python scripts. Our code is freely available throughout the academic community with the ambition to be used, to be supplemented by others, and become an indispensable tool for optimum utilization of quantum chemical calculation results.
    Downloads: 2 This Week
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  • 2

    CIF2Cell

    Generating cells for electronic structure calculations from CIF files

    CIF2Cell is a tool to generate the geometrical setup for various electronic structure codes from a CIF (Crystallographic Information Framework) file. The program currently supports output for a number of popular electronic structure programs, including ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP. Also exports some related formats like .coo, .cfg and .xyz-files.
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    4 Reviews
    Downloads: 7 This Week
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  • 3
    pteros
    ...New project page: https://github.com/yesint/pteros New documentation page: https://yesint.github.io/pteros/ Pteros is the C++ library for custom molecular modeling and simulations codes designed for researchers, not for C++ gurus. Provides facilities for PDB, XTC and TRR files IO, powerful selections, geometry transformations, RMSD fitting and alignment, etc.
    2 Reviews
    Downloads: 0 This Week
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  • 4

    The CCP1GUI

    An extensible GUI for computational chemistry codes

    The CCP1GUI project aims to develop a free, extensible Graphical User Interface to various computational chemistry codes developed by the worldwide academic community, with an emphasis on ab initio Quantum Chemistry codes.
    Downloads: 0 This Week
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  • 5

    SunlightDPD

    Open source codes related to dissipative particle dynamics

    SunlightDPD provides a home for open source codes related to the dissipative particle dynamics (DPD) simulation method. Currently the file release contains the HNC integral equation code.
    Downloads: 0 This Week
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