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**Describe the bug**
With small molecules, CPCM-X calculations often segfault.
**To Reproduce**
Steps to reproduce the behavior:
1. happens with input ``ammonia.xyz``:
```
4
HF/STO-3G CCCBD…
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While it is clear that all processes must involve a material entity in some capacity, the input of a process (as one normally understands the meaning of input) need not be a material entity.
For exam…
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If I'm not mistaken, when a silo properly shutdown (not stop) it should:
1. Finish the requests that are being processed on locally activated grains (requests that were started to process before shutd…
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What is a unit of knowledge?
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The code
```
toolkit_wrapper = RDKitToolkitWrapper()
rdmol = molecule.to_rdkit()
molecule_copy = Molecule(rdmol)
mol_smi = molecule.to_smiles(toolkit_registry=toolkit_wrapper)
mol_copy_smi = mo…
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### Checked other resources
- [X] I added a very descriptive title to this issue.
- [X] I searched the LangChain documentation with the integrated search.
- [X] I used the GitHub search to find a…
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**Is your feature request related to a problem? Please describe.**
Good afternoon dear developer community,
The proposed feature should calculate the robust version of the coefficient of variation…
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**UPDATE: Round 2 has now concluded. Thanks to all who participated! The results announcement can be found [here](https://github.com/OpenSourceMalaria/Series4_PredictiveModel/issues/18).**
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It could be useful to support simulations with explicit space group symmetry, along the lines of http://pubs.acs.org/doi/abs/10.1021/ct100506d. I think this could be done with just another type of vi…
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One of my main concerns related to the implementation of Bayesian inference with ITIC is how to implement experimental data. ITIC works well when comparing to REFPROP because we can evaluate REFPROP p…