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Summary:
- RMG currently uses `chemprop` version 0.0.1 to perform machine learning prediction of molecular thermochemistry
- This version only supports Python version 3.7 and 3.8, so it is blockin…
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**Is your feature request related to a problem? Please describe.**
I am taking the results of QCEngine calculations and using them to compute thermodynamic properties. Would QCElemental be a good hom…
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### Background
In the thermochemistry.ipynb file, `convert_fact_file_auxi_thermo_file` is called but it does not currently exist in the `thermochemistry` module.
### Purpose
The purpose of this iss…
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**Describe what you are trying to achieve**
I am currently trying to calculate some species thermochemistry using DLPNO in ARC. I have previously calculated the geometry/frequency for the species at …
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and allow methods:
- Bosify
- deBosify
- dos
- thermochemistry
- incoherent
- scattering_cross_section
- Sab
- moments
- structure_factor
- dynamic_range
- symmetrize
- multi_phonons
- …
farhi updated
5 years ago
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The advice in `__init__.py` includes the line
#TODO: Remove '# -*- coding: utf-8 -*-' from top of code files.
However, such encoding advice is [considered best practice](https://www.python.o…
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I am currently trying to implement a model with lateral interactions, scaling relations, and thermochemistry corrections. I run into the problem that it becomes increasingly cumbersome to follow the o…
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I created this issue, as mentioned in Juliacon, to track progress in integration of external thermo models to this package, via Clapeyron.jl. If I remember correctly, a volume solver is necessary. Als…
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While trying to use goodvibes to parse the thermochemistry data from Gaussian output file for constrained geometry optimisation, the following error arises:
> Error output: [Gaussian TS_5coord_L2_s…
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http://webbook.nist.gov/chemistry/cas-ser.html