Comments (4)
@janosh and I are DM'ing, and he's already on it :)
from atomate2.
from atomate2.
Hey @janosh. Sorry to hear about your calculations not making it into the DB. This seems related to a PR of mine recently: #86. I will take a look at this and get back to you.
from atomate2.
Looks like this is because you are using an outdated pymatgen. You should upgrade to the version in requirements.txt
, but regardless it will need to be >= v2022.3.22 to have the band-related features mentioned here.
from atomate2.
Related Issues (20)
- BUG: Vasprun cannot find potcar HOT 2
- BUG: ElasticMaker deepcopy error HOT 4
- BUG: not able to read potcars correctly HOT 5
- Adding git tags HOT 3
- Path to next atomate2 release HOT 9
- Ensuring MP workflow compatibility when switching to Pymatgen for input sets
- `BadInputSetWarning` should not be raised for ISMEAR = 0 relaxations with metals if SIGMA is small
- How to cite? HOT 2
- New pymatgen breaks lobster and phonopy workflows HOT 5
- Design of a universal base DFT task document
- Advertising the atomate2 paper writing HOT 66
- Convergence check for relaxation with forcefields
- Dealing with large structures in the phonon workflow for forcefields HOT 5
- BUG: WAVECAR deletion HOT 8
- Discussion: sigma value in NSCF calculation
- BUG: custom CHGNET model in PhononFlow throws `jsanitize` error HOT 27
- BUG:ValueError: dictionary update sequence element #0 has length 1; 2 is required HOT 1
- FEATURE: GW workflow with VASP HOT 4
- BUG: pip install atomate2 does not automatically install phonopy and seekpath HOT 2
- Feature: add an additional step to the LOBSTER workflow to reduce run times
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 atomate2.