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Hi!
Thanks for sharing this great code via GitHub!
I am trying to add the ballistic range electrons can move in the laser source term as in the following equation:
![image](https://user-images.…
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As found in #1076 with uproot 5.3.3 we have a change in the form passed to the `form_mapping` callable argument in `uproot.dask`:
with v5.3.2 on opening `tests/samples/treemaker.root` the list of top…
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different charge:+2, +1 , 0,-1, -2...
Valence electrons
radical
Isotope
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Initially I optimised the structure with xtb using
xtb psu_u_stack.xyz --opt extreme --gfn 2 --alpb water --chrg -1 --uhf 1
then I took the optimised xtbopt.xyz to run crest using:
crest --gfn2 -…
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### Describe the Testing Issue
I try to do relax for Pu, but the SCF cannot converge in 200 steps, and the drho even at 1e2 level.
```
DA193 -7.265806e+03 3.707718e-01 5.935e+00 3.761e+01
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**Describe the bug**
The reported number of radical electrons for some metal species has a dependency on the molblock representation that looks unexpected or a bit inconsistent to me.
**To Reprodu…
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### Discussed in https://github.com/sunner/ChatALL/discussions/56
Originally posted by **t3dium** May 18, 2023
Why is the `--no-sandbox` flag being used? Chatall works fine with the sandbox.
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Trying to scan over a series of particle offsets
First bunch crossing works fine, then tracker hangs on second attempt
Fails on particle names if particle names not passed
Parameters not passed…
JPTS2 updated
4 months ago
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These variables have a FORM_PTR that points to an array of labels not an array of fortran format strings:
https://hapi-server.org/meta/cdaweb/variable/#datasetID=VOYAGER&VariableName=Channel