Skip to main content

WESTPA is a package for constructing and running stochastic simulations using the "weighted ensemble" approach of Huber and Kim (1996).

Project description

GitHub Actions Anaconda WESTPA Tutorials GitHub

Documentation Status Users Google Group Developers Google Group

Overview

WESTPA is a package for constructing and running stochastic simulations using the “weighted ensemble” approach of Huber and Kim (1996). For use of WESTPA please cite the following:

Zwier, M.C., Adelman, J.L., Kaus, J.W., Pratt, A.J., Wong, K.F., Rego, N.B., Suarez, E., Lettieri, S., Wang, D.W., Grabe, M., Zuckerman, D.M., and Chong, L.T. “WESTPA: An Interoperable, Highly Scalable Software Package For Weighted Ensemble Simulation and Analysis,” J. Chem. Theory Comput., 11: 800−809 (2015).

Russo, J. D., Zhang, S., Leung, J.M.G., Bogetti, A.T., Thompson, J.P., DeGrave, A.J., Torrillo, P.A., Pratt, A.J., Wong, K.F., Xia, J., Copperman, J., Adelman, J.L., Zwier, M.C., LeBard, D.N., Zuckerman, D.M., Chong, L.T. WESTPA 2.0: High-Performance Upgrades for Weighted Ensemble Simulations and Analysis of Longer-Timescale Applications. J. Chem. Theory Comput., 18 (2): 638–649 (2022).

See this page and this powerpoint for an overview of weighted ensemble simulation.

To help us fund development and improve WESTPA please fill out a one-minute survey and consider contributing documentation or code to the WESTPA community.

WESTPA is free software, licensed under the terms of the MIT License. See the file LICENSE for more information.

Requirements

WESTPA is written in Python and requires version 3.9 or later. WESTPA also requires a number of Python scientific software packages. The simplest way to meet these requirements is to download the Anaconda Python distribution from www.anaconda.com (free for all users).

WESTPA currently runs on Unix-like operating systems, including Linux and Mac OS X. It is developed and tested on x86_64 machines running Linux.

Obtaining and Installing WESTPA

WESTPA is developed and tested on Unix-like operating systems, including Linux and Mac OS X.

Regardless of the chosen method of installation, before installing WESTPA, we recommend you to first install the Python 3 version provided by the latest free Anaconda Python distribution. After installing Anaconda, create a new python environment for the WESTPA install with the following:

conda create -n westpa python=3.11
conda activate westpa

Then, we recommend installing WESTPA through conda or pip. Execute either of the following:

conda install -c conda-forge westpa

or:

python -m pip install westpa

See the install instructions on our wiki for more detailed information.

To install from source (not recommended), start by downloading the corresponding tar.gz file from the releases page. After downloading the file, unpack the file and install WESTPA by executing the following:

tar xvzf westpa-2022.11.tar.gz
cd westpa
python -m pip install -e .

Getting started

High-level tutorials of how to use the WESTPA software can be found here. Further, all WESTPA command-line tools provide detailed help when given the -h/–help option.

Finally, while WESTPA is a powerful tool that enables expert simulators to access much longer timescales than is practical with standard simulations, there can be a steep learning curve to figuring out how to effectively run the simulations on your computing resource of choice. For serious users who have completed the online tutorials and are ready for production simulations of their system, we invite you to contact Lillian Chong (ltchong AT pitt DOT edu) about spending a few days with her lab and/or setting up video conferencing sessions to help you get your simulations off the ground.

Getting help

WESTPA FAQ

A mailing list for WESTPA is available, at which one can ask questions (or see if a question one has was previously addressed). This is the preferred means for obtaining help and support. See http://groups.google.com/group/westpa-users to sign up or search archived messages.

Developers

Search archived messages or post to the westpa-devel Google group: https://groups.google.com/group/westpa-devel.

Project details


Download files

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

Source Distribution

westpa-2022.12.tar.gz (1.3 MB view details)

Uploaded Source

Built Distributions

westpa-2022.12-cp313-cp313-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (3.8 MB view details)

Uploaded CPython 3.13manylinux: glibc 2.17+ x86-64

westpa-2022.12-cp313-cp313-macosx_11_0_arm64.whl (926.2 kB view details)

Uploaded CPython 3.13macOS 11.0+ ARM64

westpa-2022.12-cp313-cp313-macosx_10_13_x86_64.whl (971.9 kB view details)

Uploaded CPython 3.13macOS 10.13+ x86-64

westpa-2022.12-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (3.8 MB view details)

Uploaded CPython 3.12manylinux: glibc 2.17+ x86-64

westpa-2022.12-cp312-cp312-macosx_11_0_arm64.whl (934.0 kB view details)

Uploaded CPython 3.12macOS 11.0+ ARM64

westpa-2022.12-cp312-cp312-macosx_10_13_x86_64.whl (981.3 kB view details)

Uploaded CPython 3.12macOS 10.13+ x86-64

westpa-2022.12-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (3.9 MB view details)

Uploaded CPython 3.11manylinux: glibc 2.17+ x86-64

westpa-2022.12-cp311-cp311-macosx_11_0_arm64.whl (929.8 kB view details)

Uploaded CPython 3.11macOS 11.0+ ARM64

westpa-2022.12-cp311-cp311-macosx_10_9_x86_64.whl (977.5 kB view details)

Uploaded CPython 3.11macOS 10.9+ x86-64

westpa-2022.12-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (3.7 MB view details)

Uploaded CPython 3.10manylinux: glibc 2.17+ x86-64

westpa-2022.12-cp310-cp310-macosx_11_0_arm64.whl (929.1 kB view details)

Uploaded CPython 3.10macOS 11.0+ ARM64

westpa-2022.12-cp310-cp310-macosx_10_9_x86_64.whl (976.7 kB view details)

Uploaded CPython 3.10macOS 10.9+ x86-64

westpa-2022.12-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (3.7 MB view details)

Uploaded CPython 3.9manylinux: glibc 2.17+ x86-64

westpa-2022.12-cp39-cp39-macosx_11_0_arm64.whl (932.1 kB view details)

Uploaded CPython 3.9macOS 11.0+ ARM64

westpa-2022.12-cp39-cp39-macosx_10_9_x86_64.whl (979.8 kB view details)

Uploaded CPython 3.9macOS 10.9+ x86-64

File details

Details for the file westpa-2022.12.tar.gz.

File metadata

  • Download URL: westpa-2022.12.tar.gz
  • Upload date:
  • Size: 1.3 MB
  • Tags: Source
  • Uploaded using Trusted Publishing? Yes
  • Uploaded via: twine/6.1.0 CPython/3.12.9

File hashes

Hashes for westpa-2022.12.tar.gz
Algorithm Hash digest
SHA256 dbdf754902ed311eee571ca97a79f669883827d287d016a90a526ee5054b9193
MD5 dfdbfead4e1e1e737f116856c414318e
BLAKE2b-256 39a1bff56163c9d21eaa28aaf8d9c96285c81104d080101914b4f405b202ef4d

See more details on using hashes here.

Provenance

The following attestation bundles were made for westpa-2022.12.tar.gz:

Publisher: build.yaml on westpa/westpa

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

File details

Details for the file westpa-2022.12-cp313-cp313-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.

File metadata

File hashes

Hashes for westpa-2022.12-cp313-cp313-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm Hash digest
SHA256 53b574a0992c6c59a7985346395f9fe4c952d9f31bc7643d66d5ca0bc7a5d35e
MD5 b23e90dcb8bc45002ffbe785e664a697
BLAKE2b-256 949171625d3cd2250164b8f73764bcbcc8ee4be77634bbdb8932a7142d0ef3db

See more details on using hashes here.

Provenance

The following attestation bundles were made for westpa-2022.12-cp313-cp313-manylinux_2_17_x86_64.manylinux2014_x86_64.whl:

Publisher: build.yaml on westpa/westpa

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

File details

Details for the file westpa-2022.12-cp313-cp313-macosx_11_0_arm64.whl.

File metadata

File hashes

Hashes for westpa-2022.12-cp313-cp313-macosx_11_0_arm64.whl
Algorithm Hash digest
SHA256 4f1671a7509ac1ae4b77b0b81c696d2268f33795a1cc8f936c6147c34d194f1b
MD5 2a19153e7414c8f64c739f31e9e591cf
BLAKE2b-256 7690d39a8f89f83265a23928bad2886a2bdd4248023c043ef8f059a50df9d458

See more details on using hashes here.

Provenance

The following attestation bundles were made for westpa-2022.12-cp313-cp313-macosx_11_0_arm64.whl:

Publisher: build.yaml on westpa/westpa

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

File details

Details for the file westpa-2022.12-cp313-cp313-macosx_10_13_x86_64.whl.

File metadata

File hashes

Hashes for westpa-2022.12-cp313-cp313-macosx_10_13_x86_64.whl
Algorithm Hash digest
SHA256 35fd1b432e4d9e695c24619bc0813dd2261aa642f3980b6f78e90d655e900ba9
MD5 f9f64974150de8efa7fb3032a9338219
BLAKE2b-256 8769a706f971891f631fc50746495f7f8260335a91b8cfd04c44dfe49501bcd4

See more details on using hashes here.

Provenance

The following attestation bundles were made for westpa-2022.12-cp313-cp313-macosx_10_13_x86_64.whl:

Publisher: build.yaml on westpa/westpa

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

File details

Details for the file westpa-2022.12-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.

File metadata

File hashes

Hashes for westpa-2022.12-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm Hash digest
SHA256 6d3dc09fde906eae27fd6422ea6d9b0b696f3806c2cf605854af72de83d3749c
MD5 d6d60075114409457bb959ba0eb480fe
BLAKE2b-256 10decfa1afb6b424bbac2a5a90f0c64444ce01dfd21e85cb661b4cbd2837862e

See more details on using hashes here.

Provenance

The following attestation bundles were made for westpa-2022.12-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl:

Publisher: build.yaml on westpa/westpa

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

File details

Details for the file westpa-2022.12-cp312-cp312-macosx_11_0_arm64.whl.

File metadata

File hashes

Hashes for westpa-2022.12-cp312-cp312-macosx_11_0_arm64.whl
Algorithm Hash digest
SHA256 ab7829714cfda4188e558b6b7b5e1d7e7d566098b627c435cd9b2a24c7c3db30
MD5 8eb964d2eb1a9986ee20a29e76762466
BLAKE2b-256 7ece893ef43930707bfdbe4d5adb2ab5307b73009be7eb9c835dd5c083a00755

See more details on using hashes here.

Provenance

The following attestation bundles were made for westpa-2022.12-cp312-cp312-macosx_11_0_arm64.whl:

Publisher: build.yaml on westpa/westpa

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

File details

Details for the file westpa-2022.12-cp312-cp312-macosx_10_13_x86_64.whl.

File metadata

File hashes

Hashes for westpa-2022.12-cp312-cp312-macosx_10_13_x86_64.whl
Algorithm Hash digest
SHA256 52b442ce0ddea7db8fd1a608ec2de50405c97b22c83b2ce06e01f7aeb8bad0c8
MD5 898bae026093e09e77b8b96a639880f4
BLAKE2b-256 d9de8aebe0c03f264338fb78de2a0ba0a26bad5e15720e9d4d0a655c6ec7bc39

See more details on using hashes here.

Provenance

The following attestation bundles were made for westpa-2022.12-cp312-cp312-macosx_10_13_x86_64.whl:

Publisher: build.yaml on westpa/westpa

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

File details

Details for the file westpa-2022.12-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.

File metadata

File hashes

Hashes for westpa-2022.12-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm Hash digest
SHA256 89d4e51d7dfc16dc6fbfa76539751e9c9a36cb40eb3fa6e6681b44a62efc40b1
MD5 324e3efed4739408cc9a53bae3438c69
BLAKE2b-256 771ff5e0d13c3a99cbfa9766eff464f73d092aae186380ec2eb99f06ffec608f

See more details on using hashes here.

Provenance

The following attestation bundles were made for westpa-2022.12-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl:

Publisher: build.yaml on westpa/westpa

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

File details

Details for the file westpa-2022.12-cp311-cp311-macosx_11_0_arm64.whl.

File metadata

File hashes

Hashes for westpa-2022.12-cp311-cp311-macosx_11_0_arm64.whl
Algorithm Hash digest
SHA256 e3cc182126a513623b3b9c586d8bd2ebd106bd1f66408747f757515d29258d00
MD5 7c3634114401ceb5625cf8ebd41cf75b
BLAKE2b-256 7af8d5644900e23eef8f78044449d08dfb8275a08af22746026203ce4cb06094

See more details on using hashes here.

Provenance

The following attestation bundles were made for westpa-2022.12-cp311-cp311-macosx_11_0_arm64.whl:

Publisher: build.yaml on westpa/westpa

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

File details

Details for the file westpa-2022.12-cp311-cp311-macosx_10_9_x86_64.whl.

File metadata

File hashes

Hashes for westpa-2022.12-cp311-cp311-macosx_10_9_x86_64.whl
Algorithm Hash digest
SHA256 7094e01f68d155cd0e1125b9b4e7ec97fecb45599c89e5e4be9df5910b58c473
MD5 c95ed1a24a1b64002032db0f34f21dce
BLAKE2b-256 86a52b80e74145c00aea157bd991ad6b242d9f1d061e3b4f18c01aacbbd64fb3

See more details on using hashes here.

Provenance

The following attestation bundles were made for westpa-2022.12-cp311-cp311-macosx_10_9_x86_64.whl:

Publisher: build.yaml on westpa/westpa

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

File details

Details for the file westpa-2022.12-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.

File metadata

File hashes

Hashes for westpa-2022.12-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm Hash digest
SHA256 4a9d1f8176325d82620f77a9eff6f36a34312b27541c490910856e4d21d521f8
MD5 bd5479b6b5cda7be4013c5ab80cda0bd
BLAKE2b-256 b80b49a7dcd1918d937d330ea41f31eea081ffc2574a690cba18f555907c4549

See more details on using hashes here.

Provenance

The following attestation bundles were made for westpa-2022.12-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl:

Publisher: build.yaml on westpa/westpa

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

File details

Details for the file westpa-2022.12-cp310-cp310-macosx_11_0_arm64.whl.

File metadata

File hashes

Hashes for westpa-2022.12-cp310-cp310-macosx_11_0_arm64.whl
Algorithm Hash digest
SHA256 ddf3e00f3a60223cbca0abdf061550925313c9c97520017ea224ac0410adb2f7
MD5 45cd1a104dcf98915cdf8401f3a0661d
BLAKE2b-256 e0a737f6aa3ea4c0dfcbfd4b21fbe8060301e265051c83f807a9658cddb1c0df

See more details on using hashes here.

Provenance

The following attestation bundles were made for westpa-2022.12-cp310-cp310-macosx_11_0_arm64.whl:

Publisher: build.yaml on westpa/westpa

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

File details

Details for the file westpa-2022.12-cp310-cp310-macosx_10_9_x86_64.whl.

File metadata

File hashes

Hashes for westpa-2022.12-cp310-cp310-macosx_10_9_x86_64.whl
Algorithm Hash digest
SHA256 85ee527439a20f158e69e6c8c20744eee99870e9df5cc12c0f0f81b27a04cd65
MD5 4badcc1a01661ff6ed4fef7c073eee60
BLAKE2b-256 a9b21b6678c9972e151ae99f67168b9d83995baa80cfb2903ae33f2cf253597f

See more details on using hashes here.

Provenance

The following attestation bundles were made for westpa-2022.12-cp310-cp310-macosx_10_9_x86_64.whl:

Publisher: build.yaml on westpa/westpa

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

File details

Details for the file westpa-2022.12-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.

File metadata

File hashes

Hashes for westpa-2022.12-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm Hash digest
SHA256 dac4d2e0b704192d62668af308b084ba19c8faae7393b79d689680ab9e5352d8
MD5 53e3697f0437f174e8ed8bcc4d4d6619
BLAKE2b-256 e88ddc33cb764ea83740d8fe1575920449355323fa20b7aad1a7b17ddf5c9c43

See more details on using hashes here.

Provenance

The following attestation bundles were made for westpa-2022.12-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl:

Publisher: build.yaml on westpa/westpa

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

File details

Details for the file westpa-2022.12-cp39-cp39-macosx_11_0_arm64.whl.

File metadata

File hashes

Hashes for westpa-2022.12-cp39-cp39-macosx_11_0_arm64.whl
Algorithm Hash digest
SHA256 06144a6cc2873256569d72ee900444d3bb0299bb21581d47bb043f5b17cb1ee5
MD5 bcee56e2c1a5d1c40f1b40303131ab0a
BLAKE2b-256 2cdf7c7145476edca89611bc19bf2efbe2333f8f1c16374e4b0748ee13643406

See more details on using hashes here.

Provenance

The following attestation bundles were made for westpa-2022.12-cp39-cp39-macosx_11_0_arm64.whl:

Publisher: build.yaml on westpa/westpa

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

File details

Details for the file westpa-2022.12-cp39-cp39-macosx_10_9_x86_64.whl.

File metadata

File hashes

Hashes for westpa-2022.12-cp39-cp39-macosx_10_9_x86_64.whl
Algorithm Hash digest
SHA256 70d3ba5dc3200ad84be9bb4e797f162a016cd6df83dfc598553a54d03ba68cbe
MD5 16b11e83e95ed18cdbf05116f6b92c7b
BLAKE2b-256 427d560406997869c3092c377a9a122ba041b9010ecaaf42cc590718f16d2564

See more details on using hashes here.

Provenance

The following attestation bundles were made for westpa-2022.12-cp39-cp39-macosx_10_9_x86_64.whl:

Publisher: build.yaml on westpa/westpa

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 Fastly CDN Google Download Analytics Pingdom Monitoring Sentry Error logging StatusPage Status page