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**Describe the bug**
When I try to run a geometry optimization followed by DFT frequency calculation, the program fails after the geometry optimization. The last thing in the .out file is "Multipole …
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Hi, I want to use Schnetpack to fit a polymer potential, and embed to the lammps then do simulation. So is there any way to export the trained potential/Neural network to use in the LAMMPS, like what …
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In TWISS
1) LRAD not taken into account for radiation kick (reported by Leon, Rogelio, Tessa)
2) field errors divided by the physical length or 1 does not seem to make sense:
https://github.com/M…
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Hey @sleeyax can you add, a system that you can do: /configure #channel ?
Thank you, for this project!
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When rotating the multipole, the result field map is wrong (unphysical).
In the following example I build a cylindrical quadrupole along the Z-axis, and rotate it on the Y-axis of multiples of pi/2, …
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I am having an issue with MontePython v 2.2.2 and MontePython v 3.1.0. In the code I am using the Fake Bluebook likelihood for part of the multipoles and for the other part I am using get_cl() to get …
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Poltype crashes during the parameterization of a 65-atom molecule.
The direct cause for the crash seems to originate from Poledit its failure
to fully assign polarization groups to the molecule. Par…
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Dear Sharc-md Developers
I was doing a simple optimization and frequency calculation using sharc & OpenMolcas given in the very first tutorial of sharc-md software where at first it creates one O…
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As in the title. If there are many main files in the same directory, running `TexlabBuild` on one of the files could result in one or more different files being built; the file actually open may or ma…