Python library written in C++ for calculation of local atomic structural environment

Project description

pyscal - python Structural Environment Calculator

Complete documentation with examples available here.

pyscal3, a completely new pyscal which is faster and can handle a large number of atoms, with a much more user-friendly and intuitive interface. Adds more features such as more structure creation including grain boundaries, selection, and deletion of atoms

Installation

pyscal3 can be installed directly using conda by the following statement-

    conda install -c conda-forge pyscal3

From repository

pyscal can be built from the repository by-

    git clone https://github.com/pyscal/pyscal3.git
    cd pyscal3
    pip install .

Citing the work

If you use pyscal3 in your work, the citation of the following article will be greatly appreciated:

Sarath Menon, Grisell Díaz Leines and Jutta Rogal (2019). pyscal: A python module for structural analysis of atomic environments. Journal of Open Source Software, 4(43), 1824, https://doi.org/10.21105/joss.01824

Works using pyscal

For a complete list of publications which used pyscal, see here.

Project details

Release history Release notifications | RSS feed

3.2.7

Aug 6, 2024

3.2.6

Jul 11, 2024

3.2.5

Jul 9, 2024

3.2.4

Jul 9, 2024

3.2.3

Jul 9, 2024

3.2.2

Jun 20, 2024

3.2.1

May 21, 2024

3.1.12

Apr 12, 2024

3.1.11

Apr 12, 2024

3.1.10

Apr 9, 2024

3.1.9

Apr 4, 2024

3.1.8

Apr 3, 2024

3.1.7

Feb 2, 2024

This version

3.1.3

Jan 30, 2024

3.1.2

Nov 21, 2023

3.1.1

Sep 20, 2023

3.1.0

Jun 23, 2023

3.0.1

Jun 19, 2023

3.0.0.dev6 pre-release

Jun 16, 2023

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Hashes for pyscal3-3.1.3.tar.gz

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Hashes for pyscal3-3.1.3-pp39-pypy39_pp73-win_amd64.whl

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Hashes for pyscal3-3.1.3-pp39-pypy39_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
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Hashes for pyscal3-3.1.3-pp39-pypy39_pp73-manylinux_2_17_i686.manylinux2014_i686.whl

Hashes for pyscal3-3.1.3-pp39-pypy39_pp73-manylinux_2_17_i686.manylinux2014_i686.whl
Algorithm	Hash digest
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Hashes for pyscal3-3.1.3-pp39-pypy39_pp73-macosx_10_9_x86_64.whl

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Hashes for pyscal3-3.1.3-pp38-pypy38_pp73-win_amd64.whl

Hashes for pyscal3-3.1.3-pp38-pypy38_pp73-win_amd64.whl
Algorithm	Hash digest
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Hashes for pyscal3-3.1.3-pp38-pypy38_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

Hashes for pyscal3-3.1.3-pp38-pypy38_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm	Hash digest
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Hashes for pyscal3-3.1.3-pp38-pypy38_pp73-manylinux_2_17_i686.manylinux2014_i686.whl

Hashes for pyscal3-3.1.3-pp38-pypy38_pp73-manylinux_2_17_i686.manylinux2014_i686.whl
Algorithm	Hash digest
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Hashes for pyscal3-3.1.3-pp38-pypy38_pp73-macosx_10_9_x86_64.whl
Algorithm	Hash digest
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Hashes for pyscal3-3.1.3-pp37-pypy37_pp73-win_amd64.whl

Hashes for pyscal3-3.1.3-pp37-pypy37_pp73-win_amd64.whl
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Hashes for pyscal3-3.1.3-pp37-pypy37_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

Hashes for pyscal3-3.1.3-pp37-pypy37_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
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Hashes for pyscal3-3.1.3-pp37-pypy37_pp73-manylinux_2_17_i686.manylinux2014_i686.whl

Hashes for pyscal3-3.1.3-pp37-pypy37_pp73-manylinux_2_17_i686.manylinux2014_i686.whl
Algorithm	Hash digest
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Hashes for pyscal3-3.1.3-pp37-pypy37_pp73-macosx_10_9_x86_64.whl
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Hashes for pyscal3-3.1.3-cp311-cp311-win_amd64.whl

Hashes for pyscal3-3.1.3-cp311-cp311-win_amd64.whl
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Hashes for pyscal3-3.1.3-cp311-cp311-win32.whl

Hashes for pyscal3-3.1.3-cp311-cp311-win32.whl
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Hashes for pyscal3-3.1.3-cp311-cp311-musllinux_1_1_x86_64.whl
Algorithm	Hash digest
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Hashes for pyscal3-3.1.3-cp311-cp311-musllinux_1_1_i686.whl

Hashes for pyscal3-3.1.3-cp311-cp311-musllinux_1_1_i686.whl
Algorithm	Hash digest
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Hashes for pyscal3-3.1.3-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

Hashes for pyscal3-3.1.3-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm	Hash digest
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Hashes for pyscal3-3.1.3-cp311-cp311-manylinux_2_17_i686.manylinux2014_i686.whl
Algorithm	Hash digest
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Hashes for pyscal3-3.1.3-cp310-cp310-win_amd64.whl
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Algorithm	Hash digest
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Hashes for pyscal3-3.1.3-cp310-cp310-musllinux_1_1_x86_64.whl
Algorithm	Hash digest
SHA256	`4136359b5a3a4ce3df803f51b10ea96a086dbb86d32d5f97fb92467fc19d9d32`
MD5	`b1a16b05fd435435f6a36fb5ae2565ab`
BLAKE2b-256	`297940d28ef5f520acf9b8756ff3054411082716023ddd9b1311aa76c2cd556f`

Hashes for pyscal3-3.1.3-cp310-cp310-musllinux_1_1_i686.whl

Hashes for pyscal3-3.1.3-cp310-cp310-musllinux_1_1_i686.whl
Algorithm	Hash digest
SHA256	`bd793c62afc5cf13b0366836d87e441ba0225775524beea6e18ddfeed9456cca`
MD5	`c9f8d0459f7b82083551de67e028a731`
BLAKE2b-256	`97bcfe18dcc928db1df44dae53de3ebef36becdf75d1cd9596b205ff229f452b`

Hashes for pyscal3-3.1.3-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

Hashes for pyscal3-3.1.3-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm	Hash digest
SHA256	`ade6539ae6b5fcc863fc9308f2e004ab70d191d6169c000ea0b3c410eff45e11`
MD5	`a37660f0c69bf7451098b1f8c6347a11`
BLAKE2b-256	`e376e8603f42bdedeb3b3b3929a965d6a76c721b074c8efccac5c39cc78cc408`

Hashes for pyscal3-3.1.3-cp310-cp310-manylinux_2_17_i686.manylinux2014_i686.whl

Hashes for pyscal3-3.1.3-cp310-cp310-manylinux_2_17_i686.manylinux2014_i686.whl
Algorithm	Hash digest
SHA256	`7bd888c9fdca2d2fbf711c60cdab76f1adb4e641b26f718135f336b7437d2e62`
MD5	`3402052ad44c7030b5c0205a652a4fc2`
BLAKE2b-256	`90774ccff2d187855c3572857b8c83496f31d659fedfed054219819dbdda0d65`

Hashes for pyscal3-3.1.3-cp310-cp310-macosx_10_9_x86_64.whl

Hashes for pyscal3-3.1.3-cp310-cp310-macosx_10_9_x86_64.whl
Algorithm	Hash digest
SHA256	`ff3a1ff1c3ed76b397b8c4109fb829a2679a01739680c77d25326e6ab3084e26`
MD5	`befebce70d9e58a8585dd33510bf9676`
BLAKE2b-256	`2a2ed238c17a2c2d25841cc01387b1c0ec7d205c2a3e12275fb6443609f9f1d6`

Hashes for pyscal3-3.1.3-cp39-cp39-win_amd64.whl

Hashes for pyscal3-3.1.3-cp39-cp39-win_amd64.whl
Algorithm	Hash digest
SHA256	`70af4b186349cf9d2660c7a2400df83791e54edf6b0d8098f8bb18bb0a4f1b87`
MD5	`0209d85e40579ce8602e62fbadf0b3fb`
BLAKE2b-256	`db2c6b4c0e446976c005eae3cff943ea2bf9a7e5a615a0388da4ebc4d731d8b1`

Hashes for pyscal3-3.1.3-cp39-cp39-win32.whl

Hashes for pyscal3-3.1.3-cp39-cp39-win32.whl
Algorithm	Hash digest
SHA256	`5a0aba5bd4f2b2451e1cd0de460454e79066ae16580b4fd5854ad4b076d79492`
MD5	`7a8040953624f29b6203065ee052f909`
BLAKE2b-256	`ce1c5b3b2e8a7667047b0b34e4b994ce91271b3a51fec9bcc48c9c923b0bbf56`

Hashes for pyscal3-3.1.3-cp39-cp39-musllinux_1_1_x86_64.whl

Hashes for pyscal3-3.1.3-cp39-cp39-musllinux_1_1_x86_64.whl
Algorithm	Hash digest
SHA256	`ae52cbbe7d3f913f7bd3bfb482358e381808e7377bdad3a6956bcb08adb1e744`
MD5	`a10fb3d60e9d8c8106d925ea6a88a84f`
BLAKE2b-256	`7908bddcf9885e8ea9f787573fe9363ff4fb5065800bd23f1eac3753a7763778`

Hashes for pyscal3-3.1.3-cp39-cp39-musllinux_1_1_i686.whl

Hashes for pyscal3-3.1.3-cp39-cp39-musllinux_1_1_i686.whl
Algorithm	Hash digest
SHA256	`f5adc98367ae6fc3dd09a2746386c074e062ab7fb35668ae822f6bc7f7a7cab3`
MD5	`b3c82a262e65e0035b841464a0e5f653`
BLAKE2b-256	`931ff44e29858419b099071698d56cda856409a26eb5f97e76389d1ea1a22614`

Hashes for pyscal3-3.1.3-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

Hashes for pyscal3-3.1.3-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm	Hash digest
SHA256	`80a094c3f0dc1da7c88df8233d716130059af676e8f979e96780df4307fa4540`
MD5	`9710a3d0e8fd0f492a78dcff5e823da5`
BLAKE2b-256	`a14d94a9e3c32ed04d9df0b978a0762311b78b38ed9a4d9b8c0dbc8ba258746d`

Hashes for pyscal3-3.1.3-cp39-cp39-manylinux_2_17_i686.manylinux2014_i686.whl

Hashes for pyscal3-3.1.3-cp39-cp39-manylinux_2_17_i686.manylinux2014_i686.whl
Algorithm	Hash digest
SHA256	`f0a78115dd477636a8122f4c7a3605a964198e1a43bf9ee1fb2b5bb459da541d`
MD5	`c5b39b617833ec8fe24061d6c6c932a7`
BLAKE2b-256	`4a206c9fa4d980025d2235f06aeaa989088f0818e15e1c11bb99378d04062f3e`

Hashes for pyscal3-3.1.3-cp39-cp39-macosx_10_9_x86_64.whl

Hashes for pyscal3-3.1.3-cp39-cp39-macosx_10_9_x86_64.whl
Algorithm	Hash digest
SHA256	`21f1b72afbbe7d5ef748c66c54598896b8e263f55e302db087305ec6971ae1b0`
MD5	`0fe3a247805c1b5cea2e7f3d7e2e14ec`
BLAKE2b-256	`039ca094dc79d148e309fcffc4ae599f41ac226c274d3fd95070cd3dd0ffd89a`

Hashes for pyscal3-3.1.3-cp38-cp38-win_amd64.whl

Hashes for pyscal3-3.1.3-cp38-cp38-win_amd64.whl
Algorithm	Hash digest
SHA256	`132d306bcbe252ae1fbf05fbc3fd4e4658942eef403fe93e294fb041ba141e94`
MD5	`e909996451401e77ba9c07a381a00997`
BLAKE2b-256	`bdf67bc680d8186e1a80f2c313f30b8ff389dc39b027c301e18734ea213e7873`

Hashes for pyscal3-3.1.3-cp38-cp38-win32.whl

Hashes for pyscal3-3.1.3-cp38-cp38-win32.whl
Algorithm	Hash digest
SHA256	`e8a1202f88ec78bd46d1de33fa73ac10895755e519054156f7bef39e2be7c18e`
MD5	`0b20a1ee27c2e8babdaf3753c60cc1b0`
BLAKE2b-256	`9dbba911eb137dfd9fad0e1cda7248517b165fffd4a1a27de467e4919c36b442`

Hashes for pyscal3-3.1.3-cp38-cp38-musllinux_1_1_x86_64.whl

Hashes for pyscal3-3.1.3-cp38-cp38-musllinux_1_1_x86_64.whl
Algorithm	Hash digest
SHA256	`87f0695bf9b1d2bd2d050025557a120cf01b795965dcc4cd203528eb961c93fa`
MD5	`e59d8d50604b529681fb72956b66b19d`
BLAKE2b-256	`04ca83f79dc5b169a0f1198790149a1ccb83c24858e7ea1ef576f104a7b1b957`

Hashes for pyscal3-3.1.3-cp38-cp38-musllinux_1_1_i686.whl

Hashes for pyscal3-3.1.3-cp38-cp38-musllinux_1_1_i686.whl
Algorithm	Hash digest
SHA256	`6a9813dd7476e63350b08f6ef75bb2f8c2abdd555a997ff3b1c63c270cdd9385`
MD5	`da325736e7283bc06f4b27392308e238`
BLAKE2b-256	`188ce037b8ada91254a747b5cbce59431119e73e9e4d4a9db7fb56b7354fe62a`

Hashes for pyscal3-3.1.3-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

Hashes for pyscal3-3.1.3-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm	Hash digest
SHA256	`8ca182f5599fa3e99d5a6e2eb8609d5124e1f84a64a38e140d81f7ac723db5c6`
MD5	`ca2f7ef197bab7d0675d10295a65a682`
BLAKE2b-256	`060c715dfdea8301866221e629b560dac882f298d137af90d46312d8de6cb414`

Hashes for pyscal3-3.1.3-cp38-cp38-manylinux_2_17_i686.manylinux2014_i686.whl

Hashes for pyscal3-3.1.3-cp38-cp38-manylinux_2_17_i686.manylinux2014_i686.whl
Algorithm	Hash digest
SHA256	`082b99b17081aff62e25b16eafee4d742893e05bb8c0402b4499c58f3e43cffe`
MD5	`3916b778810be9dcd77ff9628a28040e`
BLAKE2b-256	`5045f43ad1104103294702591d69fd93f429db60db2a7da905e3a3246fae7a3a`

Hashes for pyscal3-3.1.3-cp38-cp38-macosx_10_9_x86_64.whl

Hashes for pyscal3-3.1.3-cp38-cp38-macosx_10_9_x86_64.whl
Algorithm	Hash digest
SHA256	`bf9b4d699c727dc33b7a87f98dfe393216f3a261c7c7bf87f894843d41c7d2f8`
MD5	`ba05101f0a44d751baf7122f1456e753`
BLAKE2b-256	`1bc877ea808d1704a3a6789c7517b4c23bb20c43088f15584694b9b2f3bed622`