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.
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Release files for pymolpro 1.21.12
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
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| pymolpro-1.21.12.tar.gz | 1.8 MB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| pymolpro-1.21.12-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 3.3 MB
Release files / pymolpro-1.21.12.tar.gz
| Download URL | pymolpro-1.21.12.tar.gz |
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| Size | 1.8 MB |
| Tags | Source |
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| Download URL | pymolpro-1.21.12-py3-none-any.whl |
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| Size | 1.6 MB |
| Tags | Python 3 |
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