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- [x] Summary of the issue and expected results:
First, some context: I am developing a geometry optimization code, [Sella](http://github.com/zadorlab/sella), which can interface with a variety of …
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Please could we do anything with that?
```
root@aiida-rev-6:~# verdi process report 324
*** 324 [MgH2Cl4/Imma (74): Geometry optimization [1]]: None
*** Scheduler output: N/A
*** Scheduler errors…
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Hej,
as it is defined now, the activation energy for a transition state is calculated from the initial total energies of the reactants. But if one has more than one reactant adsorbed on the surface,…
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# Background
In JAX, transformations can be customized for user defined functions, for example customizing the JVP rule. This can be achieved via two ways
1. wrap your custom function as a primiti…
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Is there a guide, or any additional information, on fine-tuning Espaloma? (i.e. taking the general model, and then supplementing with some molecule-specific electronic structure calculations, retraini…
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At the moment Spectro just builds to a demo. It should be turned into a library, with the existing demo being moved into a `demo` or `examples` folder.
I imagine the API looking something like this…
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**Describe the bug**
Binding energy of 3x3x1 bilayer graphene jumps by 0.6 eV/atom, suddenly at interlayer separation of 5.0 A.
This behavior is shown below for VMC (no jastrow, PBE orbitals):
…
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The old GUI had a version with Morse potential. This was lost in the update to the new GUI. This could be restored.
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I need an option for per-process timeout in pqxms.
The last 2 runs of the 350 productions runs on example tetrahydrofuran take more than half the time the first 348 took. We need a timeout argument…
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I have a few (and different) issues when running the examples that come with the code. For example, in the case of the STO example, I get the following error:
```
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