Fast molecular dynamics trajectory analysis powered by Zig

Navigation

Verified details

These details have been verified by PyPI
Project links
GitHub Statistics
Maintainers
Avatar for N283T from gravatar.com N283T

Unverified details

These details have not been verified by PyPI
Meta
  • License Expression: MIT
    SPDX License Expression
  • Author: Tsubasa Nagae
  • Requires: Python >=3.11
  • Provides-Extra: dev
Classifiers
Report project as malware

Project description

pyztraj

Fast molecular dynamics trajectory analysis powered by Zig.

Installation

From PyPI (recommended)

pip install pyztraj
# or
uv pip install pyztraj

Pre-built wheels are available for Linux (x86_64/aarch64), macOS (x86_64/ARM64), and Windows (amd64) with Python 3.11–3.13.

From source

Requires Zig 0.15.2+.

git clone https://github.com/N283T/ztraj.git
cd ztraj/python
pip install .

Usage

import pyztraj

# Load a PDB structure
struct = pyztraj.load_pdb("structure.pdb")

# Compute pairwise distances
distances = pyztraj.compute_distances(struct.coords, pairs)

# Stream XTC trajectory frames
with pyztraj.open_xtc("trajectory.xtc", struct.n_atoms) as reader:
    for frame in reader:
        rg = pyztraj.compute_rg(frame.coords, struct.masses)

Project details

Verified details

These details have been verified by PyPI
Project links
GitHub Statistics
Maintainers
Avatar for N283T from gravatar.com N283T

Unverified details

These details have not been verified by PyPI
Meta
  • License Expression: MIT
    SPDX License Expression
  • Author: Tsubasa Nagae
  • Requires: Python >=3.11
  • Provides-Extra: dev
Classifiers

Release history Release notifications | RSS feed

0.7.0

0.6.2

0.6.1

0.6.0

This version

0.5.1

0.5.0

0.4.2

0.4.1

0.3.0

0.2.0

0.1.0

Download files

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

Source Distribution

pyztraj-0.5.1.tar.gz (21.4 kB view details)

Uploaded Source

Built Distributions

If you're not sure about the file name format, learn more about wheel file names.

pyztraj-0.5.1-cp313-cp313-win_amd64.whl (830.1 kB view details)

Uploaded CPython 3.13Windows x86-64

pyztraj-0.5.1-cp313-cp313-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl (2.4 MB view details)

Uploaded CPython 3.13manylinux: glibc 2.27+ x86-64manylinux: glibc 2.28+ x86-64

pyztraj-0.5.1-cp313-cp313-manylinux_2_27_aarch64.manylinux_2_28_aarch64.whl (2.1 MB view details)

Uploaded CPython 3.13manylinux: glibc 2.27+ ARM64manylinux: glibc 2.28+ ARM64

pyztraj-0.5.1-cp313-cp313-macosx_11_0_x86_64.whl (647.9 kB view details)

Uploaded CPython 3.13macOS 11.0+ x86-64

pyztraj-0.5.1-cp313-cp313-macosx_11_0_arm64.whl (580.2 kB view details)

Uploaded CPython 3.13macOS 11.0+ ARM64

pyztraj-0.5.1-cp312-cp312-win_amd64.whl (830.1 kB view details)

Uploaded CPython 3.12Windows x86-64

pyztraj-0.5.1-cp312-cp312-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl (2.4 MB view details)

Uploaded CPython 3.12manylinux: glibc 2.27+ x86-64manylinux: glibc 2.28+ x86-64

pyztraj-0.5.1-cp312-cp312-manylinux_2_27_aarch64.manylinux_2_28_aarch64.whl (2.1 MB view details)

Uploaded CPython 3.12manylinux: glibc 2.27+ ARM64manylinux: glibc 2.28+ ARM64

pyztraj-0.5.1-cp312-cp312-macosx_11_0_x86_64.whl (647.9 kB view details)

Uploaded CPython 3.12macOS 11.0+ x86-64

pyztraj-0.5.1-cp312-cp312-macosx_11_0_arm64.whl (580.2 kB view details)

Uploaded CPython 3.12macOS 11.0+ ARM64

pyztraj-0.5.1-cp311-cp311-win_amd64.whl (830.1 kB view details)

Uploaded CPython 3.11Windows x86-64

pyztraj-0.5.1-cp311-cp311-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl (2.4 MB view details)

Uploaded CPython 3.11manylinux: glibc 2.27+ x86-64manylinux: glibc 2.28+ x86-64

pyztraj-0.5.1-cp311-cp311-manylinux_2_27_aarch64.manylinux_2_28_aarch64.whl (2.1 MB view details)

Uploaded CPython 3.11manylinux: glibc 2.27+ ARM64manylinux: glibc 2.28+ ARM64

pyztraj-0.5.1-cp311-cp311-macosx_11_0_x86_64.whl (647.9 kB view details)

Uploaded CPython 3.11macOS 11.0+ x86-64

pyztraj-0.5.1-cp311-cp311-macosx_11_0_arm64.whl (580.2 kB view details)

Uploaded CPython 3.11macOS 11.0+ ARM64

File details

Details for the file pyztraj-0.5.1.tar.gz.

File metadata

  • Download URL: pyztraj-0.5.1.tar.gz
  • Upload date:
  • Size: 21.4 kB
  • Tags: Source
  • Uploaded using Trusted Publishing? Yes
  • Uploaded via: twine/6.1.0 CPython/3.13.7

File hashes

Hashes for pyztraj-0.5.1.tar.gz
Algorithm Hash digest
SHA256 d532cd05c6da03ccf6b5289b510ba7a3ff42cb70940ef2b9a6f70c0dcd83c7aa
MD5 d11819e23b786f68cde09de1e856cfbb
BLAKE2b-256 cff6877cce1fa495a24c645721cf19d27071be1fc8cbed6a380303ca652d9b53

See more details on using hashes here.

Provenance

The following attestation bundles were made for pyztraj-0.5.1.tar.gz:

Publisher: publish.yml on N283T/ztraj

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file pyztraj-0.5.1-cp313-cp313-win_amd64.whl.

File metadata

  • Download URL: pyztraj-0.5.1-cp313-cp313-win_amd64.whl
  • Upload date:
  • Size: 830.1 kB
  • Tags: CPython 3.13, Windows x86-64
  • Uploaded using Trusted Publishing? Yes
  • Uploaded via: twine/6.1.0 CPython/3.13.7

File hashes

Hashes for pyztraj-0.5.1-cp313-cp313-win_amd64.whl
Algorithm Hash digest
SHA256 d959df136a177afd8d89b25639219bb8353a2b89514cdf1ceb120295965d7e98
MD5 9d61d6ccc77584f9f43e82463c2cfc70
BLAKE2b-256 bd6d7cdc5e4c4347b4db0e2929214ef168ea83c869d4134865d349a35fb49ba1

See more details on using hashes here.

Provenance

The following attestation bundles were made for pyztraj-0.5.1-cp313-cp313-win_amd64.whl:

Publisher: publish.yml on N283T/ztraj

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file pyztraj-0.5.1-cp313-cp313-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl.

File metadata

File hashes

Hashes for pyztraj-0.5.1-cp313-cp313-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl
Algorithm Hash digest
SHA256 a062d21d3ed0a80b1090b347019b440fa4322adbb4467559b984771c7bb69500
MD5 321216bdd1157699faf580df1a9c264e
BLAKE2b-256 35c9c7ebaac2ed14676444d28048108436e6fa5208ad42f42c17f0bb6f6290ec

See more details on using hashes here.

Provenance

The following attestation bundles were made for pyztraj-0.5.1-cp313-cp313-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl:

Publisher: publish.yml on N283T/ztraj

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file pyztraj-0.5.1-cp313-cp313-manylinux_2_27_aarch64.manylinux_2_28_aarch64.whl.

File metadata

File hashes

Hashes for pyztraj-0.5.1-cp313-cp313-manylinux_2_27_aarch64.manylinux_2_28_aarch64.whl
Algorithm Hash digest
SHA256 e32c487fec5bee6ec3985d732e7c81d8e1de8f2d41e9007cafbfe68880004a69
MD5 cf138f89dc834ef1413087db3836b4ba
BLAKE2b-256 fee05535eb346ea894de08080de89f01be99b0067d694c711dc981574944d005

See more details on using hashes here.

Provenance

The following attestation bundles were made for pyztraj-0.5.1-cp313-cp313-manylinux_2_27_aarch64.manylinux_2_28_aarch64.whl:

Publisher: publish.yml on N283T/ztraj

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file pyztraj-0.5.1-cp313-cp313-macosx_11_0_x86_64.whl.

File metadata

File hashes

Hashes for pyztraj-0.5.1-cp313-cp313-macosx_11_0_x86_64.whl
Algorithm Hash digest
SHA256 8fb9d6381d394721cb6ee2c7f61fae975ab2d3bea6242f465f84acb40f7f3d40
MD5 dd6a7746b6361cfd79972af411679e03
BLAKE2b-256 ece17e252ea70f3811df0fdec2bad170bd0ddd943f53edfd5fdf402c2fb75d4c

See more details on using hashes here.

Provenance

The following attestation bundles were made for pyztraj-0.5.1-cp313-cp313-macosx_11_0_x86_64.whl:

Publisher: publish.yml on N283T/ztraj

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file pyztraj-0.5.1-cp313-cp313-macosx_11_0_arm64.whl.

File metadata

File hashes

Hashes for pyztraj-0.5.1-cp313-cp313-macosx_11_0_arm64.whl
Algorithm Hash digest
SHA256 eb06af6a53543fcdd5a64d7c389b0316a2c036459cc16c6ed0e26bd005eaebc0
MD5 d9edc62b7690379a9cf7173e3a640eba
BLAKE2b-256 def61082e32e3d7165a4de506d0eb90378a9e0d99e5bdc60c79dae8c73c3f623

See more details on using hashes here.

Provenance

The following attestation bundles were made for pyztraj-0.5.1-cp313-cp313-macosx_11_0_arm64.whl:

Publisher: publish.yml on N283T/ztraj

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file pyztraj-0.5.1-cp312-cp312-win_amd64.whl.

File metadata

  • Download URL: pyztraj-0.5.1-cp312-cp312-win_amd64.whl
  • Upload date:
  • Size: 830.1 kB
  • Tags: CPython 3.12, Windows x86-64
  • Uploaded using Trusted Publishing? Yes
  • Uploaded via: twine/6.1.0 CPython/3.13.7

File hashes

Hashes for pyztraj-0.5.1-cp312-cp312-win_amd64.whl
Algorithm Hash digest
SHA256 38802ef0420b2b3152b643d37c70121f99e8c98c0deb29de736bd9bb74380627
MD5 85213a0ce277ce061be9321baebb39d3
BLAKE2b-256 eb1374c288533f798d0368eb53ad0e3466c3bc4c9d1425d4d6894f4f83059fdf

See more details on using hashes here.

Provenance

The following attestation bundles were made for pyztraj-0.5.1-cp312-cp312-win_amd64.whl:

Publisher: publish.yml on N283T/ztraj

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file pyztraj-0.5.1-cp312-cp312-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl.

File metadata

File hashes

Hashes for pyztraj-0.5.1-cp312-cp312-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl
Algorithm Hash digest
SHA256 3aa4971807d30a33fabedfe09ee7f328d0e3790749979f15122f45bd0aa43ea8
MD5 1a8c3eb3384e6f84839622e7a3f7aa00
BLAKE2b-256 4f269332f76b605bd9e4a15a79b6ef1f6b662553dc438097abe37fa7bd5f17c1

See more details on using hashes here.

Provenance

The following attestation bundles were made for pyztraj-0.5.1-cp312-cp312-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl:

Publisher: publish.yml on N283T/ztraj

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file pyztraj-0.5.1-cp312-cp312-manylinux_2_27_aarch64.manylinux_2_28_aarch64.whl.

File metadata

File hashes

Hashes for pyztraj-0.5.1-cp312-cp312-manylinux_2_27_aarch64.manylinux_2_28_aarch64.whl
Algorithm Hash digest
SHA256 16b93591dfb9c289f5ba85011d2901691429a88a4543150235908273890b7d32
MD5 c5edb258536e723281fd613c1eb5dcce
BLAKE2b-256 95ec941bb00c08ac4f6373b5db26a80721e53731690755dc519bcb0802966eb5

See more details on using hashes here.

Provenance

The following attestation bundles were made for pyztraj-0.5.1-cp312-cp312-manylinux_2_27_aarch64.manylinux_2_28_aarch64.whl:

Publisher: publish.yml on N283T/ztraj

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file pyztraj-0.5.1-cp312-cp312-macosx_11_0_x86_64.whl.

File metadata

File hashes

Hashes for pyztraj-0.5.1-cp312-cp312-macosx_11_0_x86_64.whl
Algorithm Hash digest
SHA256 a6c16ef3a33aed821fbe7f500014818fa3f88e2b539a8464d3f599e1e912d35a
MD5 35390ff4c7afda758f50030044ae43b8
BLAKE2b-256 cf68c6e5da484e5eb8f47edd9007637703066a7aa3b56964a622decbbe2c2246

See more details on using hashes here.

Provenance

The following attestation bundles were made for pyztraj-0.5.1-cp312-cp312-macosx_11_0_x86_64.whl:

Publisher: publish.yml on N283T/ztraj

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file pyztraj-0.5.1-cp312-cp312-macosx_11_0_arm64.whl.

File metadata

File hashes

Hashes for pyztraj-0.5.1-cp312-cp312-macosx_11_0_arm64.whl
Algorithm Hash digest
SHA256 bd145dd420f086cfba5a17eb3e781f9cb5be89d3db1f24297e0ccb31b38494ed
MD5 81b8cd71aadc63ee634a7c6ed8465804
BLAKE2b-256 52e969e4b7d7bf1a1754fc97d1dd61c74d354ac81d4170a9fd2cb8cf8f187052

See more details on using hashes here.

Provenance

The following attestation bundles were made for pyztraj-0.5.1-cp312-cp312-macosx_11_0_arm64.whl:

Publisher: publish.yml on N283T/ztraj

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file pyztraj-0.5.1-cp311-cp311-win_amd64.whl.

File metadata

  • Download URL: pyztraj-0.5.1-cp311-cp311-win_amd64.whl
  • Upload date:
  • Size: 830.1 kB
  • Tags: CPython 3.11, Windows x86-64
  • Uploaded using Trusted Publishing? Yes
  • Uploaded via: twine/6.1.0 CPython/3.13.7

File hashes

Hashes for pyztraj-0.5.1-cp311-cp311-win_amd64.whl
Algorithm Hash digest
SHA256 32d09dcbf74680d965e4db7ba9a70731e871da0b63f9468782813885a18a272a
MD5 1c2374632f3b8ad021ea2578c6d2c3dd
BLAKE2b-256 3653761f3f486f682383d13559da5da3950dce25e742fc89cc7a82a2650f94cd

See more details on using hashes here.

Provenance

The following attestation bundles were made for pyztraj-0.5.1-cp311-cp311-win_amd64.whl:

Publisher: publish.yml on N283T/ztraj

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file pyztraj-0.5.1-cp311-cp311-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl.

File metadata

File hashes

Hashes for pyztraj-0.5.1-cp311-cp311-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl
Algorithm Hash digest
SHA256 a0ecda2c6dc627d376b90e98124d0c1836cb6699b957431bf000d4d2cf65188f
MD5 2669275b55686228802d56fdbc7e6fc4
BLAKE2b-256 a81fc041f9874fec00d58c373688c31111a0a432c0ee4250ab3ad7a31974014e

See more details on using hashes here.

Provenance

The following attestation bundles were made for pyztraj-0.5.1-cp311-cp311-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl:

Publisher: publish.yml on N283T/ztraj

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file pyztraj-0.5.1-cp311-cp311-manylinux_2_27_aarch64.manylinux_2_28_aarch64.whl.

File metadata

File hashes

Hashes for pyztraj-0.5.1-cp311-cp311-manylinux_2_27_aarch64.manylinux_2_28_aarch64.whl
Algorithm Hash digest
SHA256 bf954459a2fc79cca5ef37353f59e885255d5332fc6cf884c67e84be436e26e4
MD5 c16fbacf14f901c4f8ca133b7eed2bb2
BLAKE2b-256 65631b855c5c81e42cd22dfc810f53b5de061dfd0999fe94e79700e433188ddb

See more details on using hashes here.

Provenance

The following attestation bundles were made for pyztraj-0.5.1-cp311-cp311-manylinux_2_27_aarch64.manylinux_2_28_aarch64.whl:

Publisher: publish.yml on N283T/ztraj

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file pyztraj-0.5.1-cp311-cp311-macosx_11_0_x86_64.whl.

File metadata

File hashes

Hashes for pyztraj-0.5.1-cp311-cp311-macosx_11_0_x86_64.whl
Algorithm Hash digest
SHA256 2ce46afd7e95710157d4ee7bb6c19d4f9e47e0b3f864b8e316f765ea72ab327f
MD5 0ffe4232ec953b9aac1854296d3ab278
BLAKE2b-256 33e16506c7edf20d18df4eb84dc0edb5fca9428f9ef56e67b60cecfa0ab7ceb2

See more details on using hashes here.

Provenance

The following attestation bundles were made for pyztraj-0.5.1-cp311-cp311-macosx_11_0_x86_64.whl:

Publisher: publish.yml on N283T/ztraj

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file pyztraj-0.5.1-cp311-cp311-macosx_11_0_arm64.whl.

File metadata

File hashes

Hashes for pyztraj-0.5.1-cp311-cp311-macosx_11_0_arm64.whl
Algorithm Hash digest
SHA256 244a3f1a92e132334209e12ba5ecc1b6a75744e03db0f8f88dd7d4ebc334d4d2
MD5 3300ea156d620194f04070046641311c
BLAKE2b-256 48fd4c61434adef97d97d7e71b64920073f38c4474dc388a7974578c02f1d9d9

See more details on using hashes here.

Provenance

The following attestation bundles were made for pyztraj-0.5.1-cp311-cp311-macosx_11_0_arm64.whl:

Publisher: publish.yml on N283T/ztraj

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

Supported by

AWS Cloud computing and Security Sponsor Datadog Monitoring Depot Continuous Integration Fastly CDN Google Download Analytics Pingdom Monitoring Sentry Error logging StatusPage Status page