Comments (4)
I doubt it will be a problem at all, since GBasis will only go up to like 7-11!! and the performance advantages from vectorization are much greater
from iodata.
@Ali-Tehrani is this also going to be an issue in GBasis
?
from iodata.
Sorry to bother you after all this time. I've been really busy. I apologize for asking you this now, but could you please explain to me how I can use a file test from 'iodata/test' ?
I've tried using the simple command 'python3 common.py', but it doesn't seem to work.
I initially thought it was a problem because the 'setup.py' was in the root directory of the project. So, I attempted this command instead: 'python3 -m iodata.test.common.py', but unfortunately, it didn't work either.
Once again I am sorry to asking you this @Ali-Tehrani
from iodata.
No worries, if you want to run in the format you specified, you should be removing the .py and be in the iodata
directory:
python3 -m iodata.test.common
However, I would recommend to use pytest
instead to see that the tests pass like so:
pytest -v -s ./iodata/test/*.py # -s means it prints while it runs
Adding -s
makes it easier to debug and see what's being printed. Good luck, let me know if you have any other questions!
from iodata.
Related Issues (20)
- PDB load_one issue with atom type CL HOT 5
- Compute electronic energy/gradient(force) in IOData
- Input writers for other quantum chemistry software HOT 2
- Install issue on Windows HOT 2
- Can I trust IOData for handling molden files generated from PySCF HOT 2
- Rename some fields read from PDB, to be more in line with PDB conventions HOT 3
- AttributeError: module 'numpy' has no attribute 'int'
- Scipy Factorial2 change HOT 4
- Issues related to factorial2 function HOT 2
- Can't install on macos with M1 HOT 3
- Computing Center of Mass HOT 3
- Support GPAW HOT 2
- Python 3.9 Numpy 1.20 Depreciation: np.int, np.float HOT 7
- Switch to more modern project structure with GitHub Actions HOT 5
- NumPy 2 compatibility
- fchk to FCIDUMP (with gbasis) HOT 5
- JSON QCSchema update HOT 1
- Runtime Type check bug in utils.py HOT 6
- Rename functions in `iodata.formats` submodules (?)
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 iodata.