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Dear developers,
When I want to plot one spin channel, I got KeyError: 'up'.
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KeyError …
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Dear all,
I am computing a single electron problem in a harmonic oscillator potential:
```
V(x, y, z) = 0.5 * (kx * x**2 + ky * y**2 + kz* z**2)
x, y, z = [-5, 5], [-5, 5], [-5, 5]
kx = ky = kz…
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A request that we see is Wavefunction data, now that basis set specifications are beginning to conclude it would be a good time to begin discussing the layout. An example of a new top level field wher…
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This may be far outside your interest so feel free to just close this but have you considered allowing other basis sets, eg atomic orbitals, ...
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I want to run a simple job, using Qchem to analyze hydrogen with b3lyp/6-31g* level of theory. I have set up my yml file with below code.
```
job_types:
freq: true
```
However, the output fil…
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I ran the examples/rates_demo/input.yml as a test, and it happened a KeyError. Below is the trace message. Because I see `self.output[species.label]['restart'] += 'Restarted ARC at {0}; '.format(` `Ke…
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**Describe the bug**
When adding molecular orbitals I get the error:
`TypeError: unsupported operand type(s) for *: 'numpy.ndarray' and 'Categorical'`
in the basis.BasisSet.primitives and functions…
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Our current representation of molecular Gaussian basis sets is not ideal:
- not very intuitive
- not very pythonic
- mainly geared toward the FCHK format, but it requires non-intuitive manipulati…
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Check: https://github.com/theochem/iodata/issues/42
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When reporting bugs/issues, please supply the following information. If
this is a feature request, please simply state the requested feature.
## System
* Pymatgen version:
* Python version:
…