Comments (3)
@mkhorton Tyler's "use case" is helping us. He's one of the MP part-timers starting this month. :)
from emmet.
Yes, they should probably be swapped. The readme was written very early on before much of the builders themselves were written and could probably be updated. Certainly, some simpler examples could be added now (we try to use the MapBuilder base class as much as possible, but I don’t think that’s in the readme).
What’s your use case?
from emmet.
@mkhorton thanks for the clarification! The script makes a lot more sense with those parameters switched. And, yes, right now just trying to orient myself to the MP codebase so I can help out over the next few months.
from emmet.
Related Issues (20)
- `task_type` incorrectly identifies NSCF Line calcs as Uniform calcs
- emmet-core requirement for openbabel not declared HOT 1
- Changing Elasticity builder to identify deformation calcs *not* using calc_type
- [Idea]: User-friendly access to properties HOT 7
- Bug when parsing LDA pseudopotential
- [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
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.