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ase / ase
GNU Lesser General Public License v2.1 onlyAtomic Simulation Environment: A Python library for working with atoms
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NPNEQ / inq
Mozilla Public License 2.0Library for TDDFT numerical simulations on HPC and GPUs
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SimNavi / Shapespyer
BSD 3-Clause "New" or "Revised" LicenseThe project provides Python tool-chain and shell scripts for molecular simulation workflows: preparation, running and analysing molecular dynamics (MD) simulations of bio- and organic soft condensed matter.
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