Unverified Commit 269344b4 authored by Jinze Xue's avatar Jinze Xue Committed by GitHub
Browse files

Update README.md (#569)

parent 01d2318d
...@@ -8,6 +8,7 @@ If you you use conda, you could install it by ...@@ -8,6 +8,7 @@ If you you use conda, you could install it by
``` ```
conda install pytorch torchvision torchaudio cudatoolkit={YOUR_CUDA_VERSION} -c pytorch-nightly conda install pytorch torchvision torchaudio cudatoolkit={YOUR_CUDA_VERSION} -c pytorch-nightly
``` ```
Note that [CUDA 11](https://github.com/aiqm/torchani/issues/549) is still not supported yet.
## Install ## Install
In most cases, if `gcc` and `cuda` environment are well configured, runing the following command at `torchani` directory will install torchani and cuaev together. In most cases, if `gcc` and `cuda` environment are well configured, runing the following command at `torchani` directory will install torchani and cuaev together.
...@@ -47,7 +48,7 @@ cuaev_computer = torchani.AEVComputer(Rcr, Rca, EtaR, ShfR, EtaA, Zeta, ShfA, Sh ...@@ -47,7 +48,7 @@ cuaev_computer = torchani.AEVComputer(Rcr, Rca, EtaR, ShfR, EtaA, Zeta, ShfA, Sh
- [ ] Force training (Need cuaev's second derivative) - [ ] Force training (Need cuaev's second derivative)
## Benchmark ## Benchmark
Benchmark of [torchani/tools/training-aev-benchmark.py](https://github.com/aiqm/torchani/tree/master/torchani/tools/training-aev-benchmark.py) on TITAN V: Benchmark of [torchani/tools/training-aev-benchmark.py](https://github.com/aiqm/torchani/blob/master/tools/training-aev-benchmark.py) on TITAN V:
| ANI-1x dataset (Batchsize 2560) | Energy Training | Energy and Force Inference | | ANI-1x dataset (Batchsize 2560) | Energy Training | Energy and Force Inference |
|---------------------------------|-------------------------|-----------------------------------| |---------------------------------|-------------------------|-----------------------------------|
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