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Project description

ase_extension

Extension to ASE(atomistic simulation environment), written in Rust and Python.

Features

  • ase_extension.constraints.LogFermiWallPotential: Constrain atoms in sphere with logfermi potential
  • ase_extension.geometry.RMSD: Minimum RMSD between molecules and its gradient
  • ase_extension.neighborlist.neighbor_list: Drop-in replacement for ase.neighborlist.neighbor_list.

Note that LogFermiWallPotential and RMSD does not support PBC yet.

Installation

With pypi

pip install ase_extension

From source

Install maturin first, and do:

pip install git+https://github.com/mjhong0708/ase_extension

User guide

See wiki.

Features to add

  • Molecule packer for MD (like packmol, but supports PBC)

Project details


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Source Distribution

ase_extension-0.3.0.tar.gz (27.0 kB view hashes)

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ase_extension-0.3.0-pp39-pypy39_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (728.4 kB view hashes)

Uploaded PyPy manylinux: glibc 2.17+ x86-64

ase_extension-0.3.0-pp39-pypy39_pp73-manylinux_2_17_armv7l.manylinux2014_armv7l.whl (716.1 kB view hashes)

Uploaded PyPy manylinux: glibc 2.17+ ARMv7l

ase_extension-0.3.0-pp39-pypy39_pp73-manylinux_2_17_aarch64.manylinux2014_aarch64.whl (699.3 kB view hashes)

Uploaded PyPy manylinux: glibc 2.17+ ARM64

ase_extension-0.3.0-pp39-pypy39_pp73-manylinux_2_12_i686.manylinux2010_i686.whl (740.4 kB view hashes)

Uploaded PyPy manylinux: glibc 2.12+ i686

ase_extension-0.3.0-pp38-pypy38_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (728.6 kB view hashes)

Uploaded PyPy manylinux: glibc 2.17+ x86-64

ase_extension-0.3.0-pp38-pypy38_pp73-manylinux_2_17_armv7l.manylinux2014_armv7l.whl (716.4 kB view hashes)

Uploaded PyPy manylinux: glibc 2.17+ ARMv7l

ase_extension-0.3.0-pp38-pypy38_pp73-manylinux_2_17_aarch64.manylinux2014_aarch64.whl (699.5 kB view hashes)

Uploaded PyPy manylinux: glibc 2.17+ ARM64

ase_extension-0.3.0-pp38-pypy38_pp73-manylinux_2_12_i686.manylinux2010_i686.whl (739.9 kB view hashes)

Uploaded PyPy manylinux: glibc 2.12+ i686

ase_extension-0.3.0-pp37-pypy37_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (730.3 kB view hashes)

Uploaded PyPy manylinux: glibc 2.17+ x86-64

ase_extension-0.3.0-pp37-pypy37_pp73-manylinux_2_17_armv7l.manylinux2014_armv7l.whl (718.3 kB view hashes)

Uploaded PyPy manylinux: glibc 2.17+ ARMv7l

ase_extension-0.3.0-pp37-pypy37_pp73-manylinux_2_17_aarch64.manylinux2014_aarch64.whl (702.0 kB view hashes)

Uploaded PyPy manylinux: glibc 2.17+ ARM64

ase_extension-0.3.0-pp37-pypy37_pp73-manylinux_2_12_i686.manylinux2010_i686.whl (743.0 kB view hashes)

Uploaded PyPy manylinux: glibc 2.12+ i686

ase_extension-0.3.0-cp312-cp312-manylinux_2_17_aarch64.manylinux2014_aarch64.whl (698.9 kB view hashes)

Uploaded CPython 3.12 manylinux: glibc 2.17+ ARM64

ase_extension-0.3.0-cp311-none-win_amd64.whl (249.7 kB view hashes)

Uploaded CPython 3.11 Windows x86-64

ase_extension-0.3.0-cp311-none-win32.whl (229.2 kB view hashes)

Uploaded CPython 3.11 Windows x86

ase_extension-0.3.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (728.4 kB view hashes)

Uploaded CPython 3.11 manylinux: glibc 2.17+ x86-64

ase_extension-0.3.0-cp311-cp311-manylinux_2_17_armv7l.manylinux2014_armv7l.whl (715.6 kB view hashes)

Uploaded CPython 3.11 manylinux: glibc 2.17+ ARMv7l

ase_extension-0.3.0-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl (698.9 kB view hashes)

Uploaded CPython 3.11 manylinux: glibc 2.17+ ARM64

ase_extension-0.3.0-cp311-cp311-manylinux_2_12_i686.manylinux2010_i686.whl (740.2 kB view hashes)

Uploaded CPython 3.11 manylinux: glibc 2.12+ i686

ase_extension-0.3.0-cp311-cp311-macosx_11_0_arm64.whl (341.5 kB view hashes)

Uploaded CPython 3.11 macOS 11.0+ ARM64

ase_extension-0.3.0-cp311-cp311-macosx_10_7_x86_64.whl (377.1 kB view hashes)

Uploaded CPython 3.11 macOS 10.7+ x86-64

ase_extension-0.3.0-cp310-none-win_amd64.whl (249.7 kB view hashes)

Uploaded CPython 3.10 Windows x86-64

ase_extension-0.3.0-cp310-none-win32.whl (229.2 kB view hashes)

Uploaded CPython 3.10 Windows x86

ase_extension-0.3.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (728.4 kB view hashes)

Uploaded CPython 3.10 manylinux: glibc 2.17+ x86-64

ase_extension-0.3.0-cp310-cp310-manylinux_2_17_armv7l.manylinux2014_armv7l.whl (715.6 kB view hashes)

Uploaded CPython 3.10 manylinux: glibc 2.17+ ARMv7l

ase_extension-0.3.0-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl (698.9 kB view hashes)

Uploaded CPython 3.10 manylinux: glibc 2.17+ ARM64

ase_extension-0.3.0-cp310-cp310-manylinux_2_12_i686.manylinux2010_i686.whl (740.2 kB view hashes)

Uploaded CPython 3.10 manylinux: glibc 2.12+ i686

ase_extension-0.3.0-cp310-cp310-macosx_11_0_arm64.whl (341.5 kB view hashes)

Uploaded CPython 3.10 macOS 11.0+ ARM64

ase_extension-0.3.0-cp310-cp310-macosx_10_7_x86_64.whl (377.1 kB view hashes)

Uploaded CPython 3.10 macOS 10.7+ x86-64

ase_extension-0.3.0-cp39-none-win_amd64.whl (249.9 kB view hashes)

Uploaded CPython 3.9 Windows x86-64

ase_extension-0.3.0-cp39-none-win32.whl (229.5 kB view hashes)

Uploaded CPython 3.9 Windows x86

ase_extension-0.3.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (728.4 kB view hashes)

Uploaded CPython 3.9 manylinux: glibc 2.17+ x86-64

ase_extension-0.3.0-cp39-cp39-manylinux_2_17_armv7l.manylinux2014_armv7l.whl (716.0 kB view hashes)

Uploaded CPython 3.9 manylinux: glibc 2.17+ ARMv7l

ase_extension-0.3.0-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl (699.3 kB view hashes)

Uploaded CPython 3.9 manylinux: glibc 2.17+ ARM64

ase_extension-0.3.0-cp39-cp39-manylinux_2_12_i686.manylinux2010_i686.whl (740.7 kB view hashes)

Uploaded CPython 3.9 manylinux: glibc 2.12+ i686

ase_extension-0.3.0-cp38-none-win_amd64.whl (250.2 kB view hashes)

Uploaded CPython 3.8 Windows x86-64

ase_extension-0.3.0-cp38-none-win32.whl (229.6 kB view hashes)

Uploaded CPython 3.8 Windows x86

ase_extension-0.3.0-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (728.9 kB view hashes)

Uploaded CPython 3.8 manylinux: glibc 2.17+ x86-64

ase_extension-0.3.0-cp38-cp38-manylinux_2_17_armv7l.manylinux2014_armv7l.whl (716.3 kB view hashes)

Uploaded CPython 3.8 manylinux: glibc 2.17+ ARMv7l

ase_extension-0.3.0-cp38-cp38-manylinux_2_17_aarch64.manylinux2014_aarch64.whl (699.8 kB view hashes)

Uploaded CPython 3.8 manylinux: glibc 2.17+ ARM64

ase_extension-0.3.0-cp38-cp38-manylinux_2_12_i686.manylinux2010_i686.whl (740.7 kB view hashes)

Uploaded CPython 3.8 manylinux: glibc 2.12+ i686

ase_extension-0.3.0-cp37-none-win_amd64.whl (250.1 kB view hashes)

Uploaded CPython 3.7 Windows x86-64

ase_extension-0.3.0-cp37-none-win32.whl (229.5 kB view hashes)

Uploaded CPython 3.7 Windows x86

ase_extension-0.3.0-cp37-cp37m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (728.9 kB view hashes)

Uploaded CPython 3.7m manylinux: glibc 2.17+ x86-64

ase_extension-0.3.0-cp37-cp37m-manylinux_2_17_armv7l.manylinux2014_armv7l.whl (716.3 kB view hashes)

Uploaded CPython 3.7m manylinux: glibc 2.17+ ARMv7l

ase_extension-0.3.0-cp37-cp37m-manylinux_2_17_aarch64.manylinux2014_aarch64.whl (699.8 kB view hashes)

Uploaded CPython 3.7m manylinux: glibc 2.17+ ARM64

ase_extension-0.3.0-cp37-cp37m-manylinux_2_12_i686.manylinux2010_i686.whl (740.7 kB view hashes)

Uploaded CPython 3.7m manylinux: glibc 2.12+ i686

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