FLOUR

flour is a Python library for really fast chemical file reading and writing.

Installation

pip install flour

.cube files

import numpy as np
import flour

# Write the cube file.
flour.write_cube(
    path="molecule.cube",
    title1="The first line of the cube file",
    title2="The second line of the cube file",
    # The atomic number of each atom.
    atoms=np.array([1, 35], dtype=np.uint8),
    # The charge on each atom.
    charges=np.array([0., 0.]),
    # The position matrix of the molecule.
    positions=np.array([
        [-0.5, 0., 0.],
        [1., 0., 0.],
    ]),
    # The origin of the voxel grid.
    voxel_origin=np.array([-4.5, -4.5, -4.5]),
    # The a, b, c vectors of a single voxel.
    voxel_size=np.array(
        [
            [0.5, 0., 0.],
            [0., 0.5, 0.],
            [0., 0., 0.5],
        ],
    ),
    # A 20 x 20 x 20 voxel grid.
    voxels=np.random.rand(20, 20, 20),
)

# Read the cube file.
cube_data = flour.read_cube("molecule.cube")
cube_data.atoms  # The atomic number of each atom.
cube_data.charges  # The charge of each atom.
cube_data.positions  # The position matrix of the molecule.
cube_data.grid.origin  # The origin of the voxel grid.
cube_data.grid.voxel_size  # The a, b, c vectors of a single voxel.
cube_data.grid.voxels  # The voxel grid.

Developer guide

If you want to develop FLOUR there’s a couple of handy things you should know. FLOUR is built using the excellent maturin library. This means that to build the library you run

maturin develop --extras=dev --profile=release

and that’s more or less all there is to it. The only other thing to note is that we do have a justfile, which contains commands you might find helpful for formatting and linting your code. To use the justfile you should grab just.

Metadata

Release files for flour 1.0.1

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Source distribution (sdist)

Source distribution for flour 1.0.1
File	Size	Uploaded
flour-1.0.1.tar.gz	10.7 kB	Dec 30, 2022	Details

Built distributions (wheels)

Table of built distributions (wheels) for flour 1.0.1
File	Interpreter	ABI	Platform	Reset
flour-1.0.1-pp39-pypy39_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl 625.4 kB Dec 30, 2022	PyPy 3.9	PyPy 3.9 7.3	Linux glibc 2.17+ x86-64	Details
flour-1.0.1-pp38-pypy38_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl 625.2 kB Dec 30, 2022	PyPy 3.8	PyPy 3.8 7.3	Linux glibc 2.17+ x86-64	Details
flour-1.0.1-pp37-pypy37_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl 627.7 kB Dec 30, 2022	PyPy 3.7	PyPy 3.7 7.3	Linux glibc 2.17+ x86-64	Details
flour-1.0.1-cp311-none-win_amd64.whl 181.1 kB Dec 30, 2022	CPython 3.11	none	Windows x86-64	Details
flour-1.0.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl 625.1 kB Dec 30, 2022	CPython 3.11	CPython 3.11	Linux glibc 2.17+ x86-64	Details
flour-1.0.1-cp311-cp311-macosx_10_9_x86_64.macosx_11_0_arm64.macosx_10_9_universal2.whl 571.4 kB Dec 30, 2022	CPython 3.11	CPython 3.11	macOS 11.0+ ARM64, macOS 10.9+ x86-64, macOS 10.9+ universal2 (ARM64, x86-64)	Details
flour-1.0.1-cp310-none-win_amd64.whl 181.1 kB Dec 30, 2022	CPython 3.10	none	Windows x86-64	Details
flour-1.0.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl 625.1 kB Dec 30, 2022	CPython 3.10	CPython 3.10	Linux glibc 2.17+ x86-64	Details
flour-1.0.1-cp310-cp310-macosx_10_9_x86_64.macosx_11_0_arm64.macosx_10_9_universal2.whl 571.4 kB Dec 30, 2022	CPython 3.10	CPython 3.10	macOS 10.9+ universal2 (ARM64, x86-64), macOS 10.9+ x86-64, macOS 11.0+ ARM64	Details
flour-1.0.1-cp39-none-win_amd64.whl 181.4 kB Dec 30, 2022	CPython 3.9	none	Windows x86-64	Details
flour-1.0.1-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl 625.4 kB Dec 30, 2022	CPython 3.9	CPython 3.9	Linux glibc 2.17+ x86-64	Details
flour-1.0.1-cp39-cp39-macosx_10_9_x86_64.macosx_11_0_arm64.macosx_10_9_universal2.whl 572.3 kB Dec 30, 2022	CPython 3.9	CPython 3.9	macOS 11.0+ ARM64, macOS 10.9+ x86-64, macOS 10.9+ universal2 (ARM64, x86-64)	Details
flour-1.0.1-cp38-none-win_amd64.whl 181.4 kB Dec 30, 2022	CPython 3.8	none	Windows x86-64	Details
flour-1.0.1-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl 625.7 kB Dec 30, 2022	CPython 3.8	CPython 3.8	Linux glibc 2.17+ x86-64	Details
flour-1.0.1-cp38-cp38-macosx_10_9_x86_64.macosx_11_0_arm64.macosx_10_9_universal2.whl 572.7 kB Dec 30, 2022	CPython 3.8	CPython 3.8	macOS 11.0+ ARM64, macOS 10.9+ x86-64, macOS 10.9+ universal2 (ARM64, x86-64)	Details
flour-1.0.1-cp37-none-win_amd64.whl 181.4 kB Dec 30, 2022	CPython 3.7	none	Windows x86-64	Details
flour-1.0.1-cp37-cp37m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl 625.7 kB Dec 30, 2022	CPython 3.7	CPython 3.7 pymalloc	Linux glibc 2.17+ x86-64	Details
flour-1.0.1-cp37-cp37m-macosx_10_9_x86_64.macosx_11_0_arm64.macosx_10_9_universal2.whl 572.9 kB Dec 30, 2022	CPython 3.7	CPython 3.7 pymalloc	macOS 10.9+ x86-64, macOS 11.0+ ARM64, macOS 10.9+ universal2 (ARM64, x86-64)	Details

Total release size: 8.8 MB

Release files / flour-1.0.1.tar.gz

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Size	625.4 kB
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Release files / flour-1.0.1-cp39-none-win_amd64.whl

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