Comments (3)
When tasks="all", charges are not returned from the calculator.
from delfta.
?
In [3]: from openbabel.pybel import readstring
...:
...: mols = [readstring("smi", "CCO")]
...: calc = DelftaCalculator(
...: tasks="all",
...: delta=True,
...: force3D=True,
...: )
In [4]: preds_delta = calc.predict(mols, batch_size=32)
...:
2021/06/18 03:16:16 PM | DelFTa | INFO: Assigned MMFF94 coordinates to molecules with idx. [0]
2021/06/18 03:16:16 PM | DelFTa | INFO: Now running network for model multitask_delta...
2021/06/18 03:16:19 PM | DelFTa | INFO: Now running network for model single_energy_delta...
2021/06/18 03:16:19 PM | DelFTa | INFO: Now running network for model charges_delta...
2021/06/18 03:16:19 PM | DelFTa | INFO: Now running xTB...
In [5]: preds_delta
Out[5]:
{'E_homo': array([-0.34795533]),
'E_lumo': array([0.20835459]),
'E_gap': array([0.55864072]),
'dipole': array([1.72065301]),
'E_form': array([-1.5600189], dtype=float32),
'charges': array([[-0.0834298 , 0.12999302, -0.3572342 , 0.0377308 , 0.02626066,
0.04680862, 0.01781182, 0.0433155 , 0.17601211]],
dtype=float32)}
from delfta.
This only seems to happen if you pass multiple molecules.
mols = [readstring("smi", "CCO"), readstring("smi", "CCCC")]
# rest of code the same
# >> error
from delfta.
Related Issues (20)
- Benchmark speed
- Make sure the calculator uses the optimized mol if xtbopt=True HOT 1
- Check windows installation HOT 1
- bond order calculation when calling run_xtb_calc
- covalent bond check between openbabel & xtb
- Add WBOs to test_calculator.py
- Provide single-task models for all endpoints
- Profile code via vTune
- Independent results for 3 runs of EGNN over QM9
- Set xTB environment variables automatically
- Parallelize xtb code
- Remove `offset_idx` function argument in calculator
- xtb refactor for fully-connected graph HOT 2
- add ignore_checks flag in calculator
- tarfile.ReadError HOT 3
- Installation: Docker image missing libXau.so.6 HOT 1
- Support for python 3.9 and deprecate 3.7
- E_gap doesn't always equal E_lumo - E_homo HOT 1
- Using QMugs as a Pytorch Geometric dataset HOT 1
- Cannot download files HOT 4
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 delfta.