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## Environment Information
Open Babel version:3.1.1
Operating system and version: 5.15.0-121-generic Ubuntu
I have compiled
## Expected Behavior
The problem is related to the option "-ag" in…
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The plan is to forbid non-finite floats in Poscar:
* [ ] Search for them in validate
* [ ] Check whether `f64 as FromStr` can parse these and forbid them in the parser if necessary
* [ ] Update f…
ExpHP updated
6 years ago
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Yes, exactly. Some times the atoms on these two dual surface are different.
You have to keep in mind that we consider the unit cell as one atom. It means WannierTools don't cut the a…
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CHTC DAGman workflow may be deleting metadata lines, and also fails with no directory detected for POSCAR file (possibly because of deleting metadata lines)...?
Needs investigation.
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The primitive cell is shown in the following:
Primitive Cell
1.000000
2.06900038067880 1.19453792673834 9.54666700000005
-2.06900038067880 1.19453792673834 9.54666700000005
…
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We are happy to quickly add any structure-informed model which is a plug-and-play addition to our infrastructure, which will generally mean it either:
- Utilizes already implemented representation, f…
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We are happy to quickly add any structure-informed model which is a plug-and-play addition to our infrastructure, which will generally mean it either:
- Utilizes already implemented representation, f…
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Problem
When I try to instantiate a ```pymatgen.io.vasp.outputs.Locpot``` object from the file, I get an ```IndexError``` from the ```Species.from_str``` call. I am using pymatgen v2023.11.12.
Ex…
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Hi Jarvist,
I'd like to assess which phonon modes contribute to a given atomic displacement. It should be relatively straight forward for JuliaPhonons to read in two POSCARs, calculate the atomic d…