pnictogen
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geem-lab
⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages
[pnictogen_install_log.txt](https://github.com/geem-lab/pnictogen/files/8702888/pnictogen_install_log.txt) While trying to install pnictogen through **pip** the following error happens: ``` ERROR: Could not find a version that satisfies the requirement pnictogen (fro [pnictogen_install_log.txt](https://github.com/geem-lab/pnictogen/files/8700307/pnictogen_install_log.txt) m versions: none) ERROR:...
I've been thinking about this for a while. Pnictogen and other template systems are great for batch calculations. Often people want to set up an initial calculation with a GUI....
Options such as `--charge` or `--mult` would be useful for usage in the command-line.
Jinja has support for template inheritance. Can we profit from it? How?
Tutorials and examples should be moved as well to a documentation.