Comments (14)
@munrojm Awesome! 🥳 Thank you so much!
from emmet.
@JaGeo, feel free to try pulling the data with the latest MPRester and let me know what other changes you would like to make. We are going to be working on website integration soon.
from emmet.
I think I will just make a pull request for the option where we only do the analysis when oxidation states are available. I will comment the other code for now. It runs at least twice as fast and should also be easier to understand for users if only one type of ChemEnv analysis is used.
from emmet.
@JaGeo, just pinging you here to let you know I am debugging some builder pipeline issues which is delaying me on getting the chemenv
stage up and running. This should be done soon, and I will update this thread.
from emmet.
@munrojm Thanks for the update! 🙂
from emmet.
@JaGeo, the builder runs well! I am able to get it completed in ~5hrs within our build pipelines. The data should be incorporated into the DB and available through the API next release.
from emmet.
@munrojm If there is more documentation needed to make this available, just let me know. I am happy to help with this as well.
from emmet.
@JaGeo, I appreciate the offer. Apologies again for the delay on this. This is essentially ready to go on the API side. Our initial intent was to wait to bundle this with some other data in the next DB release, but that kept getting pushed back for a number of reasons. Currently, I am working to fix up thermo data related issues. We intend to deploy again soon with to accommodate the changes. What I will do is include the ChemEnv data in that deployment so it is available next week.
from emmet.
Great, thank you!
from emmet.
I do have an additional question: would it be in principle possible to get a DOI for such a dataset (the whole one)?
from emmet.
@JaGeo The DOIs we get from OSTI need to be matched to a landing page. Dataset contributions to core and not MPContribs don't have that, and thus we can't assign DOIs for them. @tschaume can weigh in on this in case I am getting something wrong.
On another note, do you have any particular things you would like to have included as filters on the chemenv data within the API? chemenv_iucr
for example?
from emmet.
@munrojm I think a filter on the environment names would be good: chemenv_iucr
, chemenv_name
, chemenv_iupac
and maybe also a filter on the "continous symmetry measure" (csm
) to exclude very distorted environments,, for example. We also already show some outputs from ChemEnv on the materialsproject toolkit page. There, we also display wyckoff_positions
, and species
and the name chemenv_name
.
from emmet.
Thank you, @munrojm ! I will try to test it during this week!
from emmet.
@munrojm, I was too curious and I added some suggestions here: materialsproject/api#771
from emmet.
Related Issues (20)
- [Feature Request]: Add missing `py.typed` file
- [Feature Request]: Better handling of parsed trajectory in VASP calculations HOT 4
- Potential issue with change in monty deserialization HOT 2
- Pydantic 2.5.0 breaks `from_vasp_files` HOT 1
- [conda package] missing dependence on `custodian` HOT 2
- Bug: The `.as_dict()` method on `CrystalSystem` is not Monty compatible HOT 6
- Serialzation issues with ValueEnum HOT 1
- Bug: Q-Chem's `TaskDoc.from_directory` does not work with a custom directory
- Bug: Q-Chem's `TaskDoc.from_directory` does not properly parse enthalpy or entropy (or frequency modes)
- Q-Chem Bug: There should not be a check on supported basis sets and functionals HOT 15
- Bug risk in CLI
- Bug: Information is lost on Pydantic `.model_dump()` in `TaskDoc` HOT 1
- Bug: Wrong `run_type` report on r2SCAN run HOT 3
- Changing how `task_types` are determined HOT 4
- Q-Chem data is not always valid
- [Feature Request]: Remove strict version pin on pymatgen HOT 14
- [Help Wanted]: Can not parse trajectory of VASP optimization directory HOT 9
- Bad force unit in VASP `OutputDoc`
- [Bug]: Phonon docs fail to JSON serialize with `json.dump(cls=MontyEncoder)`
- [Bug]: emmet-core pymatgen pin HOT 2
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
D3
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
-
Recommend Topics
-
javascript
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
-
web
Some thing interesting about web. New door for the world.
-
server
A server is a program made to process requests and deliver data to clients.
-
Machine learning
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from emmet.