pymolpro is a Python library that provides support for working with the Molpro quantum chemistry package.
The principal feature is the Project class that provides access to a complete Molpro job, including input and output files together with metadata such as job status information. The project is stored as a bundle implemented as a directory in the file system. The class is a Python binding of the sjef library with additional Molpro-specific customisation, and the project bundle can be accessed also through a command-line interface and the gmolpro and iMolpro graphical user interfaces.
pymolpro is on conda forge and PyPI, and can be installed on most systems using conda install -c conda-forge pymolpro or pip install pymolpro.
Documentation at https://molpro.github.io/pymolpro.
1 maintainer
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Filter files by name, interpreter, ABI, and platform.
If you're not sure about the file name format, learn more about wheel file names.
Copy a direct link to the current filters
File details
Details for the file pymolpro-1.21.0.tar.gz.
File metadata
- Download URL: pymolpro-1.21.0.tar.gz
- Upload date:
- Size: 1.7 MB
- Tags: Source
- Uploaded using Trusted Publishing? Yes
- Uploaded via:
twine/7.0.0 CPython/3.13.14
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
0e0341c163936dc7db8f2ca171f48057f7f9dd10487477cb439a34ec679f296b
|
|
| MD5 |
73f662c182f78106429d9a2ee45a775e
|
|
| BLAKE2b-256 |
0b76270a67255623d07b3b4ffdfe4760d1148d354e99e3183c9feabd70d02026
|
Provenance
The following attestation bundles were made for pymolpro-1.21.0.tar.gz:
Publisher:
publish.yml on molpro/pymolpro
-
Statement:
-
Statement type:
https://in-toto.io/Statement/v1 -
Predicate type:
https://docs.pypi.org/attestations/publish/v1 -
Subject name:
pymolpro-1.21.0.tar.gz -
Subject digest:
0e0341c163936dc7db8f2ca171f48057f7f9dd10487477cb439a34ec679f296b - Sigstore transparency entry: 2350195945
- Sigstore integration time:
-
Permalink:
molpro/pymolpro@8d8c713ca5a76bcc6315fd9eb949fdad911a4f0b -
Branch / Tag:
refs/tags/1.21.0 - Owner: https://github.com/molpro
-
Access:
public
-
Token Issuer:
https://token.actions.githubusercontent.com -
Runner Environment:
github-hosted -
Publication workflow:
publish.yml@8d8c713ca5a76bcc6315fd9eb949fdad911a4f0b -
Trigger Event:
release
-
Statement type:
File details
Details for the file pymolpro-1.21.0-py3-none-any.whl.
File metadata
- Download URL: pymolpro-1.21.0-py3-none-any.whl
- Upload date:
- Size: 1.6 MB
- Tags: Python 3
- Uploaded using Trusted Publishing? Yes
- Uploaded via:
twine/7.0.0 CPython/3.13.14
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
d2da69b58fb51e7c076a0fa292f3613381b1d701158e2ae8cd8d635c2d088fc3
|
|
| MD5 |
70acd672e0e774be72b7ad12ac78dbb6
|
|
| BLAKE2b-256 |
44b2addb8e32cf872896309c3f7e7331e6e48678e3b25b03f787cdffe1eb4984
|
Provenance
The following attestation bundles were made for pymolpro-1.21.0-py3-none-any.whl:
Publisher:
publish.yml on molpro/pymolpro
-
Statement:
-
Statement type:
https://in-toto.io/Statement/v1 -
Predicate type:
https://docs.pypi.org/attestations/publish/v1 -
Subject name:
pymolpro-1.21.0-py3-none-any.whl -
Subject digest:
d2da69b58fb51e7c076a0fa292f3613381b1d701158e2ae8cd8d635c2d088fc3 - Sigstore transparency entry: 2350195975
- Sigstore integration time:
-
Permalink:
molpro/pymolpro@8d8c713ca5a76bcc6315fd9eb949fdad911a4f0b -
Branch / Tag:
refs/tags/1.21.0 - Owner: https://github.com/molpro
-
Access:
public
-
Token Issuer:
https://token.actions.githubusercontent.com -
Runner Environment:
github-hosted -
Publication workflow:
publish.yml@8d8c713ca5a76bcc6315fd9eb949fdad911a4f0b -
Trigger Event:
release
-
Statement type:
