Related Issues (20)
- Uses deprecated yaml.load()
- Tests look for the program mopac when the mopac package installs the program mopac7 HOT 3
- qcengine/programs/tests/test_programs.py::test_mopac_task runs for 200+ minutes HOT 1
- The test qcengine/programs/tests/test_programs.py::test_psi4_task runs forever
- add r2scan-3c and b97-3c to gcp harness
- handle_output_metadata deletes .extras values if they were returned on a FailedOperation object HOT 1
- Importing qcengine breaks OpenMPI programs HOT 2
- Inconsistent number of threads used by the geometry optimizers HOT 5
- 'psi4 --version' times out HOT 1
- AttributeError: module 'configparser' has no attribute 'SafeConfigParser' when building on Fedora rawhide HOT 2
- Psi4 `_handle_output` stops retries
- Torsiondrive procedure still uses `local_options` HOT 1
- ncores and jobs_per_node
- openmm and pint 0.22 incompatible
- How to get CCSD(T) dipoles via qcengine? HOT 2
- enable rigid optimization with geometric HOT 1
- ESP grid files from psi4. HOT 2
- 2D torsion scan
- The output dictionary from TeraChem does not have the 'return_energy' key in the properties. HOT 1
- Incorrect basis set capitalization in CFOUR harness HOT 2
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 qcengine.