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

This version

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

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

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

pyscal3-3.2.1.tar.gz (77.3 kB view details)

Uploaded May 21, 2024 Source

Built Distributions

pyscal3-3.2.1-pp39-pypy39_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (470.8 kB view details)

Uploaded May 21, 2024 PyPy manylinux: glibc 2.17+ x86-64

pyscal3-3.2.1-pp39-pypy39_pp73-manylinux_2_17_i686.manylinux2014_i686.whl (487.1 kB view details)

Uploaded May 21, 2024 PyPy manylinux: glibc 2.17+ i686

pyscal3-3.2.1-pp39-pypy39_pp73-macosx_10_9_x86_64.whl (393.4 kB view details)

Uploaded May 21, 2024 PyPy macOS 10.9+ x86-64

pyscal3-3.2.1-pp38-pypy38_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (472.1 kB view details)

Uploaded May 21, 2024 PyPy manylinux: glibc 2.17+ x86-64

pyscal3-3.2.1-pp38-pypy38_pp73-manylinux_2_17_i686.manylinux2014_i686.whl (487.0 kB view details)

Uploaded May 21, 2024 PyPy manylinux: glibc 2.17+ i686

pyscal3-3.2.1-pp38-pypy38_pp73-macosx_10_9_x86_64.whl (393.4 kB view details)

Uploaded May 21, 2024 PyPy macOS 10.9+ x86-64

pyscal3-3.2.1-pp37-pypy37_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (471.0 kB view details)

Uploaded May 21, 2024 PyPy manylinux: glibc 2.17+ x86-64

pyscal3-3.2.1-pp37-pypy37_pp73-manylinux_2_17_i686.manylinux2014_i686.whl (487.7 kB view details)

Uploaded May 21, 2024 PyPy manylinux: glibc 2.17+ i686

pyscal3-3.2.1-pp37-pypy37_pp73-macosx_10_9_x86_64.whl (392.7 kB view details)

Uploaded May 21, 2024 PyPy macOS 10.9+ x86-64

pyscal3-3.2.1-cp311-cp311-musllinux_1_1_x86_64.whl (987.7 kB view details)

Uploaded May 21, 2024 CPython 3.11 musllinux: musl 1.1+ x86-64

pyscal3-3.2.1-cp311-cp311-musllinux_1_1_i686.whl (1.0 MB view details)

Uploaded May 21, 2024 CPython 3.11 musllinux: musl 1.1+ i686

pyscal3-3.2.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (470.6 kB view details)

Uploaded May 21, 2024 CPython 3.11 manylinux: glibc 2.17+ x86-64

pyscal3-3.2.1-cp311-cp311-manylinux_2_17_i686.manylinux2014_i686.whl (482.5 kB view details)

Uploaded May 21, 2024 CPython 3.11 manylinux: glibc 2.17+ i686

pyscal3-3.2.1-cp311-cp311-macosx_10_9_x86_64.whl (378.0 kB view details)

Uploaded May 21, 2024 CPython 3.11 macOS 10.9+ x86-64

pyscal3-3.2.1-cp310-cp310-musllinux_1_1_x86_64.whl (986.7 kB view details)

Uploaded May 21, 2024 CPython 3.10 musllinux: musl 1.1+ x86-64

pyscal3-3.2.1-cp310-cp310-musllinux_1_1_i686.whl (1.0 MB view details)

Uploaded May 21, 2024 CPython 3.10 musllinux: musl 1.1+ i686

pyscal3-3.2.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (469.0 kB view details)

Uploaded May 21, 2024 CPython 3.10 manylinux: glibc 2.17+ x86-64

pyscal3-3.2.1-cp310-cp310-manylinux_2_17_i686.manylinux2014_i686.whl (481.5 kB view details)

Uploaded May 21, 2024 CPython 3.10 manylinux: glibc 2.17+ i686

pyscal3-3.2.1-cp310-cp310-macosx_10_9_x86_64.whl (376.6 kB view details)

Uploaded May 21, 2024 CPython 3.10 macOS 10.9+ x86-64

pyscal3-3.2.1-cp39-cp39-musllinux_1_1_x86_64.whl (987.1 kB view details)

Uploaded May 21, 2024 CPython 3.9 musllinux: musl 1.1+ x86-64

pyscal3-3.2.1-cp39-cp39-musllinux_1_1_i686.whl (1.0 MB view details)

Uploaded May 21, 2024 CPython 3.9 musllinux: musl 1.1+ i686

pyscal3-3.2.1-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (469.8 kB view details)

Uploaded May 21, 2024 CPython 3.9 manylinux: glibc 2.17+ x86-64

pyscal3-3.2.1-cp39-cp39-manylinux_2_17_i686.manylinux2014_i686.whl (482.2 kB view details)

Uploaded May 21, 2024 CPython 3.9 manylinux: glibc 2.17+ i686

pyscal3-3.2.1-cp39-cp39-macosx_10_9_x86_64.whl (376.8 kB view details)

Uploaded May 21, 2024 CPython 3.9 macOS 10.9+ x86-64

pyscal3-3.2.1-cp38-cp38-musllinux_1_1_x86_64.whl (986.3 kB view details)

Uploaded May 21, 2024 CPython 3.8 musllinux: musl 1.1+ x86-64

pyscal3-3.2.1-cp38-cp38-musllinux_1_1_i686.whl (1.0 MB view details)

Uploaded May 21, 2024 CPython 3.8 musllinux: musl 1.1+ i686

pyscal3-3.2.1-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (468.8 kB view details)

Uploaded May 21, 2024 CPython 3.8 manylinux: glibc 2.17+ x86-64

pyscal3-3.2.1-cp38-cp38-manylinux_2_17_i686.manylinux2014_i686.whl (481.1 kB view details)

Uploaded May 21, 2024 CPython 3.8 manylinux: glibc 2.17+ i686

pyscal3-3.2.1-cp38-cp38-macosx_10_9_x86_64.whl (376.5 kB view details)

Uploaded May 21, 2024 CPython 3.8 macOS 10.9+ x86-64

File details

Details for the file pyscal3-3.2.1.tar.gz.

File metadata

Download URL: pyscal3-3.2.1.tar.gz
Upload date: May 21, 2024
Size: 77.3 kB
Tags: Source
Uploaded using Trusted Publishing? No
Uploaded via: twine/5.1.0 CPython/3.9.19

File hashes

Hashes for pyscal3-3.2.1.tar.gz
Algorithm	Hash digest
SHA256	`3967c1c708a1dfcc97ac217ee9ec09881283a4e379d4b750571a00a20057d875`
MD5	`df3a103893279978efa05a9a2d83a989`
BLAKE2b-256	`565a56963b3a516ec34bf78fcd9ba98df027cb9eace600c25b96ca30e2b65085`

Algorithm	Hash digest
SHA256	`316d767ef8f377e2ff9fa79da6647d09d292503ff1fdfc029b2d9a3908d0833e`
MD5	`0ff145be5d28d8666b2a14d49ada8052`
BLAKE2b-256	`e3ef5a41d45c4b85c42d3f75b4781988ecd20c609b6682e52226be56f7d8b1fb`

Algorithm	Hash digest
SHA256	`6aea3d53bd10bf9d96826894fbafb4afe57f53ac0b860e0727d2d7a1d22bb669`
MD5	`1321d2f709112e097d23cc06db7f4d30`
BLAKE2b-256	`a967c59b0fc096c7444b3514bc823fc31a6a59c778715963755e3f521e0f1b5b`

Algorithm	Hash digest
SHA256	`774eb04566b3bd45eac75e17f7052737ce25caf51d542bb06e4bf994edaea086`
MD5	`cf19960c4e9834b1172e3f6f62dc24f7`
BLAKE2b-256	`ebe48329d88f36504d166efa6a5c2bb201cfa8c16e1575607e9ee4a480fedd95`

Algorithm	Hash digest
SHA256	`ab611748b6c65d57e173aed5e0895f1dfc473897a8f0d16ecbc46dbf87584fce`
MD5	`81965df2ae7bd339f924744f31283ff8`
BLAKE2b-256	`84796f7b57389628c79c1c044d564b30ab956e9aaf759b344d035d112a86e4ac`

Algorithm	Hash digest
SHA256	`b3a2761cc0906374a4cda9e801b14514628f42437df4c7c57da6022940db56ae`
MD5	`42898b4a240c529811bca31505d2fc7d`
BLAKE2b-256	`a6de6d2c3557ae728918467957a3c90daddcb81d59692e32381acae4467661f9`

Algorithm	Hash digest
SHA256	`fb893c74774cf8cf75ab826767333d1b5595ca5fdd61d0be216e4d29467e1ff6`
MD5	`c45cd77332a35b28a3f9f3451189a86e`
BLAKE2b-256	`1e19dca40b2ab3023095a990b503efe01f17ebedcb20f3394ca429866f1b0452`

Algorithm	Hash digest
SHA256	`d586d4e3eaa153e03f6f32b85e827d3f1ac320d242599b2e215c8bb6e3d37412`
MD5	`eb9bcd2e7a9c2b45ae11c712455de5e9`
BLAKE2b-256	`2d221359715baeef3bff5dd57d33faa9d3727e041ec016f580a64d32ca962bf5`

Algorithm	Hash digest
SHA256	`2c3dffd3bc040cd1cb45e5e833d830a83b0abcbd572a301ffdda97f8eae47e42`
MD5	`a184dfcf6a71a4b0d45f7310815a95b9`
BLAKE2b-256	`33a9b21be42a8afbfa3e6a1d4390c1a754145e940da2b0b7b115829cf197f36a`

Algorithm	Hash digest
SHA256	`9994e019a0fdd4b0a364bceaa0f4846edc9ecdfec332a880696afe2181d5230d`
MD5	`5b89866377a1e87182f23edbb5a933d5`
BLAKE2b-256	`0574953baa676740968e0104c3fa7113151c499feb7129f2ffd9b724fb4a79e7`

Algorithm	Hash digest
SHA256	`d9011422a83988ccb2843527af94e5e096509e05779168147530852f4d3dcae2`
MD5	`02dd17e2e1372bfade0beed80e7f6448`
BLAKE2b-256	`da9cf5efd2a48d0157fbda79daa2ce770c017a7ab267db00846ac012db161af8`

Algorithm	Hash digest
SHA256	`48d0a8d983fc9c5b7b5b781b4a8158ec084898bd45bc2b7d2c89bdcbc7998956`
MD5	`706e1f0479d0750f47e16099c933c1f5`
BLAKE2b-256	`f481a60975b684f65bb550de9f706b584047148f8e4a0514ea2835d064b35a25`

Algorithm	Hash digest
SHA256	`685c547980c7cfbebeb4f66574d9393ff0e812aafb83cd36a4aff419f26f1e03`
MD5	`191ede25440bc12ff46a33e89a6a37e2`
BLAKE2b-256	`072f7d88354f6b15468fe04694daa17824236a638a7234684ce8846ff3ccbee2`

Algorithm	Hash digest
SHA256	`6d89b6c39bb5e4f7b8d8af573b75c3fc8c607da1b992cebd3f4394e8b98ef4b7`
MD5	`9e4082ace120915b2670776102e3664b`
BLAKE2b-256	`23cbaa1247341360340ae9b592d64db3abad6fcb3c95bcedc448ee8cd5351129`

Algorithm	Hash digest
SHA256	`2c2f6c3b371a623ba749121eddb6b4b2efb17e00047e4a6b253979e2ba57cd8c`
MD5	`cdd0f11cacb6d82580ba3fff8b64d466`
BLAKE2b-256	`01b912006405bbeaaae4e831e6314f1f8599d73d42dfce40841c15a1168a35e9`

Algorithm	Hash digest
SHA256	`1391259d96d1dcb29129f0ff7fd31b053710e8f4a21ba2df4adc78e239037aa3`
MD5	`ba3a9eee7f604dac9383e3d4922c1d6d`
BLAKE2b-256	`f37ab878b0c05cc100b9ce9d3d36ba3c3710f9de215ab94721e15464caf03a82`

Algorithm	Hash digest
SHA256	`c40ff88e4d72dc963702f8a54c16b22c61ec4b70ee74af98d3546b81b7b0507b`
MD5	`455d1ed10d069202eb1581c45c09a01d`
BLAKE2b-256	`4ece320d7fe8f465193878f6bee56be53f2b665de4853780b6dd734dd00bf314`

Algorithm	Hash digest
SHA256	`fe6e07dfaa1e3499b7c40c5e7fe4e025c3288158e982a0028a58c6de47395315`
MD5	`9d3dc5dd51311e9de5d855d41ce4a288`
BLAKE2b-256	`a00639c231b2fead3171ee2655cc397e57a522164a8d387118a04d944dfb4e14`

Algorithm	Hash digest
SHA256	`90e1ef9caa12012440c1b1d0bf87860977fdad9eca5f708694f4357cb995bce2`
MD5	`66b2768d61c6b5d62533f7a2b45aca81`
BLAKE2b-256	`a6e4b90d835ad2d1e8cdec0f0643d0f03f8e5c5b944e15110f03b3c371d0f83a`

Algorithm	Hash digest
SHA256	`ae07d0834481edb314ff97dbe9f372acfbafb5c96d45a648c4b1894a1c64bffd`
MD5	`1e5ac96e79249604ac2a07fe5a260eb6`
BLAKE2b-256	`11ed6929dde31896c159773ab118d17359eb24fc9229eb4ca3f27961fca6cd94`

Algorithm	Hash digest
SHA256	`b2e049460dc5bc4c0fe32ae29fd972cf52d3b65f9aa75679db25c23c257588d4`
MD5	`750edfc6b5f5a48662171262476f0dd5`
BLAKE2b-256	`3dae2b1e3251087860a6aa5e0f73b447a3f872f96bcdd667d94cfe39af576ca1`

pyscal3 3.2.1

Navigation

Verified details

Maintainers

Unverified details

Project links

Meta

Classifiers

Project description

pyscal - python Structural Environment Calculator

Installation

Citing the work

Works using pyscal

Project details

Verified details

Maintainers

Unverified details

Project links

Meta

Classifiers

Release history Release notifications | RSS feed

Download files

Source Distribution

Built Distributions

File details

File metadata

File hashes

File details

File metadata

File hashes

File details

File metadata

File hashes

File details

File metadata

File hashes

File details

File metadata

File hashes

File details

File metadata

File hashes

File details

File metadata

File hashes

File details

File metadata

File hashes

File details

File metadata

File hashes

File details

File metadata

File hashes

File details

File metadata

File hashes

File details

File metadata

File hashes

File details

File metadata

File hashes

File details

File metadata

File hashes

File details

File metadata

File hashes

File details

File metadata

File hashes

File details

File metadata

File hashes

File details

File metadata

File hashes

File details

File metadata

Algorithm	Hash digest
SHA256	`126989c03f48e520c20a0a40dbf3bab7f9dda5eb385913df843154f406a89e0c`
MD5	`7073f2181d80751d76017320015a7112`
BLAKE2b-256	`e703d5c5c74a398be19794ce9ed3d64aaea38cf9ca20983ef93d5503198cf51b`

Algorithm	Hash digest
SHA256	`321e60c6e371176b1de9187f4abca003c3c6ed1153447d79a6ff638e708784b1`
MD5	`b7501357727d40eca50bd704ba697f4f`
BLAKE2b-256	`58ce76df6375b3aafac5ae8197c0ae662aac6df57183ad47e8945d959a4407ab`

Algorithm	Hash digest
SHA256	`a61480bed0328f22e1388bb69ca4c7f559e9524d0b8791fd1b92c18753313889`
MD5	`4af57a79121df8ee2c4444482dd1cd51`
BLAKE2b-256	`7c5d49c0d4406f7dedc1602656a57d2496f3cfad8da81a3c8c19873970c8cb7b`

Algorithm	Hash digest
SHA256	`f9d4497fbc94b9b748a4405791cf230ef8fb0bb479ae4a0ff151d1299637077e`
MD5	`bd9412afef8e0d1f069738d64f1cb215`
BLAKE2b-256	`b0d9a3b6641f9da5779db0cf09b7b0334a89a414352d2e6dc826fc786602c39f`

Algorithm	Hash digest
SHA256	`1bb29d80a3dc4434aeb31f9295a219ac616309527317cf5649f81a50385c535d`
MD5	`bee029e59728921c629f31d29812ce61`
BLAKE2b-256	`576b00b271bc05d5928a68e66b8c38372a5125190651a44bbcdddb7753a43cf6`

Algorithm	Hash digest
SHA256	`8f3744532902487c8946b5f94c88eeed7a224bb81e86e35a0d906117de7ff21e`
MD5	`86acc1a9a6c46b65446c426d7eeea322`
BLAKE2b-256	`0dad7c675e499b5dffd0fbf5d5dd1d7b83f14f13cbb0b4931f378f1cf46d6022`

Algorithm	Hash digest
SHA256	`4437877c8be9f966eff86e1b3e88e80a989ab379aa1d4aff35ef21e8ab907fd8`
MD5	`c2cab04e7e7a1a3bdc575ca45a009216`
BLAKE2b-256	`7971051cad14467c49521f31fac6b096602f83b1b66e0def941ef0c9b946292d`

Algorithm	Hash digest
SHA256	`93416b5198e7e706ee03f0dd7224fa02b8f5cdcf4b543df66713979cf99de52e`
MD5	`f66cd74bcfa644ee359a4b2d2f7b59b4`
BLAKE2b-256	`ef25fab630fea28c289804dc22aa00104582a14a6853b2f66edbcadcb5ae47fb`

Algorithm	Hash digest
SHA256	`ad99dac7e184fc71250f1541e68c6d6441a9b00c3d5ecd6b4202b170cb6a2857`
MD5	`e28669d5aec6f2053c42d521053978fd`
BLAKE2b-256	`a547208aa1d72849722bd06830771927a7ca1964d5058c9d10f76e5dd25eb544`