Peter Eastman

Models requiring more information

2

`createSystem()` takes a Topology as its input. That's fine for ANI, but some models will require more information. We'll definitely need formal charges, and we might need hybridization states or...

Errors with ANI

14

I'm trying to use this on a new computer (an ARM Mac) for the first time, and I ran into an error I've never seen before. When it tries to...

Incorrect library name on Mac

3

I'm trying to build NNPOps on a Mac. It builds correctly, but when I try to `import NNPOps` it fails with this error: ``` Traceback (most recent call last): File...

Error building with CUDA

5

If I try to enable building CUDA, CMake fails with this error: ``` CMake Error at CMakeLists.txt:8 (enable_language): Language 'CUDA' is currently being enabled. Recursive call not allowed. ``` I...

Other models to support?

30

What other models do we want to support? ANI is done and SchNet is nearing completion. What are the next top priorities?

[WIP] Run CI on macOS

21

Fixes #62

Benchmarking SchNet

16

I've been trying to figure out how to write a benchmarking script for SchNet. Here's what I have so far with SchNetPack. It loads a PDB file and computes the...

Problems on Macs

1

I recently got an M1 Mac. In trying to get this plugin working on it, I encountered some very rough edges. We should figure out how to resolve them, or...

Code licenses

3

It looks like a lot of the code here is copied directly from other repositories, but it doesn't include any license notices.

### 🚀 The feature I suggest adding another input and another output to `oscillator_bank()`. The new argument would contain the initial phases of the oscillators. The new output would contain...