Anubhav Jain

Atomate v2: issues that require issues

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Here are some issues that may require their own separate issues at some point - [ ] Hard to know how to write workflows where there are multiple parallel calculations...

All the documentation is about running VASP workflows An atomate author that is running / using the FEFF workflows needs to add documentation on how to set up and run...

Using automatminer models as featurizers

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Typically, a matbench model would be considered an "output" of the study. However, let's say you are trying to create a model that relates crystal structure to band gap. You...

"Hg is Magnesium structured"

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(py37) computron-7:~ ajain$ robocrys mp-975272 Adding oxidation states... Hg is Magnesium structured and crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of one Hg ribbon...

Any way to detect that Li forms tunnels / channels in this structure? https://www.materialsproject.org/materials/mp-504366/ Note that: - not all the Li sites form tunnels - the Li sites that do...

robocrys mp-24850

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LiCoO2 is described in the literature as a layered (2d) material See also the description of the corresponding mineral name: https://pdfs.semanticscholar.org/fc95/e3cd55b7c4760b2d1296e64bd5180e9df84f.pdf (although I never heard of LiCoO2 referred to as...

simplifying description for complex structure

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>> robocrys mp-744259 Generates what looks like a lot of junk (the text might be correct, but it is difficult to human read). One thing to help with this might...

ruddleston popper phases not detected as layered heterostructures

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See: https://www.materialsproject.org/materials/mp-24850/ https://www.materialsproject.org/materials/mp-18820/ Note that bond lengths may not indicate layered, but these are typically considered layered (e.g., according to the definition that you can slice a plane through it...

many inequivalent sites, all w/the same description

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the description is a bit clunky when sites are symmetrically inequivalent, but have the same description nevertheless (py37) computron-7:~ ajain$ robocrys mp-7631 SiC is Moissanite-6H structured and crystallizes in the...

can you add HCP, CCP descriptions

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e.g. for Tl (HCP) (py37) computron-7:~ ajain$ robocrys mp-82 Adding oxidation states... Tl is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tl(1) is...