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parameter-sweep

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pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.

  • Updated May 20, 2025
  • Python

run! a parameter sweep and stop rewriting the bookkeeping: finished keys are skipped, a killed run is continued by the next one, and several processes can share one store without computing a key twice. Sequential, threads, Distributed or SLURM behind one entry point. Layer 3 of the ParamIO → DataVault → SweepRunner stack.

  • Updated Sep 9, 2026
  • Julia

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