Before activating deepchem environment, make sure conda has been initialized.
Check if there is a `(base)` in your command line.
If not, use `conda init bash (zsh, fish and so on)` to activate it, then:
If not, use `conda init bash` to activate it, then:
```
conda activate deepchem
@@ -105,7 +105,7 @@ nosetests -a '!slow' -v deepchem --nologcapture # Run tests
Check [this link](https://conda.io/projects/conda/en/latest/user-guide/install/index.html) for more information about the installation of conda environments.
### Windows (especially powershell)
### Use powershell (Windows)
Currently you have to install from source in windows.
@@ -131,24 +131,42 @@ We prepare for [sample Dockerfiles](https://github.com/deepchem/deepchem/tree/ma
### Use the official deepchem image (WIP)
This instruction is under development.
We couldn't check if this introduction works well or not.
First, you pull the latest stable deepchem docker image.
```bash
# This will the download the latest stable deepchem docker image into your images
docker pull deepchemio/deepchem
```
# This will create a container out of our latest image with GPU support
nvidia-docker run -i-t deepchemio/deepchem
Then, you create a container based on our latest image.
# You are now in a docker container whose python has deepchem installed
# For example you can run our tox21 benchmark
cd deepchem/examples
python benchmark.py -d tox21
```bash
docker run -it deepchemio/deepchem
```
If you want GPU support:
# Or you can start playing with it in the command line
```bash
# If nvidia-docker is installed
nvidia-docker run -it deepchemio/deepchem
docker run --runtime nvidia -it deepchemio/deepchem
# If nvidia-container-toolkit is installed
docker run --gpus all -it deepchemio/deepchem
```
You are now in a docker container whose python has deepchem installed.
```bash
# you can start playing with it in the command line
