Comments (6)
Thanks. I only used matrices when matrix multiplications were actually needed, and converted them back shortly afterward. Otherwise it became too confusing to remember whether a variable somewhere was an array or a matrix. It should be straightforward to make the changes.
from geometric.
Thanks for the notification. This seems troublesome ... is there an easy way to patch the code while making sure all the linear algebra is still right?
from geometric.
Unfortunately not really. Changes like this are normally validated via a full test suite. You can also attempt to compare operational pathways directly by leaving the matrix operations in place, adding an array routine, and using a assert np.allclose
for each call until you are satisfied the code is producing the same results.
from geometric.
You may be interested in the Python 3.5 @
operator. Otherwise np.dot
or np.linalg.multi_dot
are good alternatives.
from geometric.
Thanks for letting me know about this - it seems very nice, though I might prefer to use numpy.dot
for now for Python 2.7 compatibility reasons.
from geometric.
Marking this as resolved, thanks again for the heads-up.
from geometric.
Related Issues (20)
- Energy restraints and PES modification design
- "pip install geometric" installs an outdated version, incompatible with recent pyscf HOT 1
- Cryptic error messages when trying to constrain linear torsions HOT 1
- Virtual site HOT 7
- ORCA support request HOT 4
- optimizer crash HOT 4
- New minor release? HOT 5
- [BUG] Logging configuration update causes issue in default case of no logging configured HOT 6
- [BUG] Running Transition=True fails with geometric_run_json HOT 1
- Using all the cores while minimizing the structure HOT 1
- AttributeError: 'CartesianCoordinates' object has no attribute 'Prims' HOT 2
- geomeTRIC no longer producing .xyz file HOT 3
- TypeError when calling geomeTRIC from pyscf HOT 4
- Bug for constraints type "xyz" in run_json.py HOT 3
- Use of `os.exit` makes geomeTRIC unusable in pipelines HOT 2
- OpenMM warning log HOT 6
- Duplicate logging information HOT 4
- TURBOMOLE support? HOT 12
- Do geometric.internal.MultiDihedral constraints work? HOT 2
- Failed on creating a new Cartesian with the old Cartesian and the different in internal coordinate 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 geometric.