molcas_suite
molcas_suite is a python package for working with OpenMOLCAS input and output files.
Installation via pip
Install molcas_suite using pip (if using a shared machine, add the --user argument after install)
pip install molcas_suite
Updating
Update the code using pip (if using a shared machine, add the --user argument after install)
pip install molcas_suite --upgrade
Installation with pip editable install
Only do this if you are developing (i.e. changing) the code.
Clone a copy of this repository, preferably while within a directory called git
mkdir -p git; cd git
git clone https://gitlab.com/chilton-group/molcas_suite
Navigate to the package directory
cd molcas_suite/packages
and install the package in editable mode (if using a shared machine, add the --user argument after install)
pip install -e .
When you're done developing (i.e. your changes have been merged to the master),
or if you just want to use the current release version of the package, uninstall using pip
pip uninstall molcas_suite
and follow the Installation via pip instructions above.
Usage
The molcas_suite command line interface can be invoked with
molcas_suite -h
which prints a list of available subprograms.
Alternatively, the individual submodules can be imported into a python program or script as per usual.
Building a .whl file (Advanced)
Only do this if you are told to.
To build a copy of the molcas_suite .whl file, move to the package directory.
Now run
./build_binaries.sh
Then install the .whl file with pip (if using a shared machine, add the --user argument after install)
pip install dist/*.whl
Documentation
The documentation for this package is hosted by gitlab, and is automatically generated whenever new code is committed to the main branch. The automatic generation of this documentation relies on a common layout for comments and docstrings within the code, see contributing for more information.
Development
Before making changes to this repository, please follow the steps outlined in the Chilton group wiki.
Bugs
If you believe you have a bug, please check that you are using the most up to date version of the code.
If that does not fix the problem, please create an issue on GitLab detailing the following:
- The commands you entered
- The error message
Remember to simplify the problem as much as possible in order to provide a minimum working example, e.g. an example for a small molecule rather than one with 100000 atoms.
Then, look at the code, try and figure out what you think is wrong if possible, and include this in your issue.
8 maintainers
Metadata
8 maintainers
Release files for molcas-suite 1.33.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| molcas_suite-1.33.0.tar.gz | 60.8 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| molcas_suite-1.33.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 123.3 kB
Release files / molcas_suite-1.33.0.tar.gz
| Download URL | molcas_suite-1.33.0.tar.gz |
|---|---|
| Size | 60.8 kB |
| Tags | Source |
|
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.1.0 CPython/3.13.2
|
Release files / molcas_suite-1.33.0-py3-none-any.whl
| Download URL | molcas_suite-1.33.0-py3-none-any.whl |
|---|---|
| Size | 62.5 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.1.0 CPython/3.13.2
|
