Andrew Abi-Mansour

Or at least maybe print a warning msg, or raise an exception when mass_number = -1 i.e. qcel could not guess the "most probable" mass number?

> What is the use case here? Are you populating from a program with an old, fixed set of atomic masses? and then mass number is also needed? If what...

> Would it be crippling yaml storage at all to serialize to json then convert to yaml? I worry about toml, etc. That works too and would make things simpler,...

It seems JSON serialization is roughly faster by a factor of 20-50 compared to PyYAML & ruamel.yaml (installed via pip, version 5.4.1 & 0.17.2) for large data sets (1D numpy...

By replacing `yaml.SafeDumper` and `ruamel.yaml.RoundTripDumper` with `CSafeDumper`, we get about 5-6X speedup. ## Direct serialization with CSafeDumper | Array length | PyYAML | ruamel.yaml | JSON | | ------------ |...

I like your suggestion. I'll refine this and improve the docstring.

Which version pf pygran are you using and how did you install it?

Please use version `1.4.0` instead (just released). I'm in the process of updating the online doc and examples/scripts as well. I will keep this issue open for a bit in...

Try removing `v1.3.1` and making a fresh installation: ```bash pip uninstall pygran -y pip install pygran[extra] ``` To confirm you have the right version, run: `python -c "import pygran; print('pygran...

I can run the multisphere / rotating tumbler just fine. Where are you getting your material definitions from? Or how are you defining them? In the original script, `from pygran.params...