Jimmy Shen
Jimmy Shen
An example is shown here: https://github.com/materialsproject/pymatgen/blob/04beca9af8e575005a40117f1779f1d464c0a697/pymatgen/entries/computed_entries.py#L49 I think these should be removed from any MSONable init function since they don't play well with database and model validation. I'm currently just...
The code might have an issue. https://github.com/materialsproject/pymatgen/blob/4f906e3578cc20372ff4f12fcda9db3aaebec975/pymatgen/analysis/path_finder.py#L388 I used a Si CHGCAR and ran ``` from pymatgen.analysis.path_finder import StaticPotential sp = StaticPotential(chgcar.structure, pot=chgcar.data['total']) sp.gaussian_smear(r=2) sp.get_v().shape ``` This should return an...
Dear maintainers, This looks like a super useful package for science and I'm trying to install it. I tried a few ways using different versions of Julia but keep running...
https://github.com/materialsproject/pymatgen/blob/722ea4648bbcd9e792991e51365fed5b78eba3f4/pymatgen/io/vasp/outputs.py#L5509 Currently, there are two Waveder objects basically accomplish the same thing be just have two different constructor methods. They also cannot be serialized since their `__init__` requires the filename....
Hi, I'm interested in using `OrganicMaterialsDB` but I'm running into the following error when I try to download the data. I tried digging into this a bit myselfPlease let me...
## Resurrect Insertion Workflow The insertion workflow no longer worked due to the updated defect codes. This should fix that, I also updated the dependencies to the test should run...
## Changes to `StructureGroupDoc` - Moved code to separate file - Added fields for StructureMatcher tolerances - Allowed the kwargs to be passed during construction ## Moved the structure group...
https://github.com/materialsproject/emmet/blob/31a226297f3677098e61da13b8e7fe4ea6177fdd/emmet-core/emmet/core/thermo.py#L251-L253 When these `PhaseDiagramDocument`s are pulled from the DB and deserialized the keys for `el_refs` are string but the `pymatgen` code uses `Element` the entries time. I can't find if...
https://github.com/materialsproject/maggma/blob/df713a2a920502a85469e69178ecd1ff18c1a78b/src/maggma/stores/mongolike.py#L557 This constructor is bypassing the one for `MongoStore` and as a result it does not populate some attributes that are needed by the methods inherited from `MongoStore`. (i.e. `self.safe_update`)
## Tutorial for blob storage with test * Added tutorial for `store_volumetric_data` * Added a way for notebooks to be tested. ## Additional dependencies introduced (if any) `nbmake` to make...