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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.
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Aug 28, 2023 - Python
Generating Deep Potential with Python
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May 8, 2024 - Python
Python Suite for Advanced General Ensemble Simulations
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May 6, 2024 - Python
Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
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Dec 8, 2022 - Python
Updated version of Chris Mohler's python-fu script, to import ASE (Kuler, Color CC) palettes into GIMP
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Mar 1, 2018 - Python
The Otago Research Genetic Algorithm for Nanoclusters, Including Structural Methods and Similarity (Organisms) program is a genetic algorithm designed to globally optimise nanoclusters (also known as clusters or nanoparticles)
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Jan 14, 2024 - Python
A useful toolbox for using Aiida and constructing and viewing your initial structure for the simulation.
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Nov 22, 2021 - Python
build, analyse and visualise atomistic structures for materials science
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May 14, 2024 - Python
Python class to interface with QUESTAAL Quantum codes which is a suite of electronic structure programs.
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Jul 5, 2022 - Python
Generate mono and multilayer graphene geometries
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Jun 29, 2023 - Python
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