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**Describe the bug**
I just installed the Python 3.7.7 version and when I used "pip install pymatgen" to install pymatgen, but the terminal gave out error information as:
~~~~~~~~~~~~~~~~~~~~~~~~~~~…
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I believe we have had this problem in the past. Take a symmetric molecule who's optimal wavefunction should contain less symmetry:
```python
import numpy as np
mol = psi4.geometry("""
0 1
C …
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I think this list of adsorbate names used by Felix/Jelena that needs converting into chemgraph structures.
Some of the conventions I'm not so sure about, like the lowercase h.
In the "Meaning" c…
rwest updated
5 years ago
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### Topic
General area which your question is related to.
- [ ] CanTherm
### Context
I would like to use CanTherm to calculate thermo for some organometallics.
### Question
What elements ar…
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Vibrations for linear molecules are not currently parsed correctly for ORCA (and I believe other programs). Furthermore, there are currently tests that check if there are `3*N - 6` modes; in linear mo…
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I see ESPEI using AICc to prevent over estimation of parameters.
But F-test was mentioned in Doctor thesis "SOFTWARE ARCHITECTURE FOR CALPHAD MODELING OF PHASE STABILITY AND TRANSFORMATIONS IN ALLOY …
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The current polynomial fitting function in the thermochemistry code is limited. Other version of the code by Lym and Wittreich have better functionality. We need to combine the best of these codes and…
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Since the named was changed from Thermochemistry to PyMuTT, imports do not work correctly. We need to change all Thermochemistry to PyMuTT.
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The absolute energies are often not printed to the thermo.dat file
See /home/swheele2/Aaron_examples/new_Example1 on Ada
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Integrate constants with explicit units to enhance code readability using a similar format to here: [https://github.com/jonlym/py_box/blob/master/py_box3/constants.py](https://github.com/jonlym/py_box…