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in order to support poscars that don't include element names, we need a `PoscarMetadata` type.
(this will also let us include other forms of data)
ExpHP updated
6 years ago
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It seems the default parser is mixing up the input structure with results for the sorted structure. ~~I can see two solutions:~~
* ~~Revise the parser and put rigorous tests in place, possibly change…
DropD updated
6 years ago
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Asking users to construct RawPoscar using struct syntax is basically forcing them to write non-future-proof code. The *least* we could do is provide a builder for RawPoscar.
(that said, I'd rather…
ExpHP updated
6 years ago
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Hi
Thanks for the previous comment on my question
Here I've got some trouble in analyzing results from MC simulations.
Firstly, I prepared 'input_MC.json' file to start MC and typed 'casm monte…
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@scottfredericks
When I tried to follow the tutorial to run the script, it returned some annoying messages. It would be good to create a simple test script and make sure you run it every time after …
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@David-Zagaceta will implement a plot_DDF method
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I think the `fmt` API is generally more composable than `io::Write`, because `fmt` deals with UTF8 while `io` deals with bytes.
This means it is trivial to make a `fn` wrapper around a `fmt::Displa…
ExpHP updated
6 years ago
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By typing " phonopy --dim="6 6 3" --readfc --hdf5 --fc-symmetry --mesh="1 1 1" --eigenvectors", I got a mesh.hdf5 file but not mesh.yaml file. Anyone knows how to solve this?
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What I would like to do is the following:
For a given POSCAR file I would like to select some atoms and substitute them partially. I know I can remove them partially with PartialRemoveSitesTransform…
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Need to add selective dynamics line in trim poscar slab method