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@pyiron

pyiron

pyiron - an integrated development environment (IDE) for computational materials science.

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  1. pyiron - an integrated development environment (IDE) for computational materials science.

    Python 114 22

  2. User developments to extend and modify core pyiron functionality

    Python 2 2

  3. Parallel Lammps Python interface

    Python 5 1

  4. Forked from lfzhu-phys/Melting

    A fully automated approach to determine the melting temperature of crystalline materials

    Jupyter Notebook 4 3

  5. Example usage of the generalized dipole correction in DFT using SPHInX (see Freysoldt, et al. PRB 2020)

    Jupyter Notebook 1

  6. This notebook shows how to use variance constrained semi grand canonical (VC-SGC) Molecular Dynamics/Monte Carlo (MD/MC) calculations in pyiron

    Jupyter Notebook

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