Unverified Commit 37ed5787 authored by Bharath Ramsundar's avatar Bharath Ramsundar Committed by GitHub
Browse files

Merge pull request #2358 from nd-02110114/update-readme

Update installation section for new release
parents c9b102f8 398f5637
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+16 −15
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@@ -52,37 +52,38 @@ Please check [the document](https://deepchem.readthedocs.io/en/latest/requiremen

### Stable version

**Caution!! : The latest stable version was published nearly a year ago. If you are a pip user or you face some errors, we recommend the nightly build version.**
Please install tensorflow v2.3.* before installing deepchem.

RDKit is a soft requirement package, but many useful methods like molnet depend on it. We recommend installing RDKit with deepchem.
```bash
pip install tensorflow==2.3.*
```

Then, you install deepchem via pip or conda.  

```bash
pip install tensorflow==1.14
conda install -y -c conda-forge rdkit deepchem==2.3.0
pip install deepchem
```
or 
```
conda install -c conda-forge deepchem
```

If you want GPU support:
RDKit is a soft requirement package, but many useful methods like molnet depend on it.
We recommend installing RDKit with deepchem if you use conda.

```bash
pip install tensorflow-gpu==1.14
conda install -y -c conda-forge rdkit deepchem==2.3.0
conda install -y -c conda-forge rdkit
```

### Nightly build version

You install the nightly build version via pip. The nightly version is built by the HEAD of DeepChem.
The nightly version is built by the HEAD of DeepChem.

```bash
pip install tensorflow==2.3.*
pip install --pre deepchem
```

RDKit is a soft requirement package, but many useful methods like molnet depend on it. We recommend installing RDKit with deepchem if you use conda.

```bash
conda install -y -c conda-forge rdkit
```

### Docker

If you want to install deepchem using a docker, you can pull two kinds of images.  
@@ -100,7 +101,7 @@ DockerHub : https://hub.docker.com/repository/docker/deepchemio/deepchem
You pull the image like this.

```bash
docker pull deepchemio/deepchem:2.3.0
docker pull deepchemio/deepchem:2.4.0
```

If you want to know docker usages with deepchem in more detail, please check [the document](https://deepchem.readthedocs.io/en/latest/installation.html#docker).
+1 −1
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@@ -3,7 +3,7 @@ Imports all submodules
"""

# If you push the tag, please remove `.dev`
__version__ = '2.4.0'
__version__ = '2.5.0.dev'

import deepchem.data
import deepchem.feat
+3 −3
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FROM nvidia/cuda:10.0-cudnn7-devel
FROM nvidia/cuda:10.1-cudnn7-devel

# Install some utilities
RUN apt-get update && \
@@ -18,8 +18,8 @@ RUN conda update -n base conda && \
    conda create -y --name deepchem python=3.6 && \
    . /miniconda/etc/profile.d/conda.sh && \
    conda activate deepchem && \
    pip install tensorflow-gpu==1.14 && \
    conda install -c conda-forge rdkit deepchem==2.3.0 && \
    pip install tensorflow==2.3.* && \
    conda install -c conda-forge rdkit deepchem==2.4.0 && \
    conda clean -afy && \
    rm -rf ~/.cache/pip

+20 −26
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@@ -4,27 +4,30 @@ Installation
Stable version
--------------

**Caution!! : The latest stable version was published nearly a year ago.
If you are a pip user or you face some errors, we recommend 
the nightly build version.**
Please install tensorflow v2.3.* before installing deepchem.

If you'd like to install DeepChem locally, we recommend using
:code:`conda` and installing RDKit with deepchem. 
RDKit is a soft requirement package, but many useful methods like
molnet depend on it.
.. code-block:: bash

    pip install tensorflow==2.3.*

Then, you install deepchem via pip or conda.  

.. code-block:: bash

    pip install tensorflow-gpu==1.14
    conda install -y -c conda-forge rdkit deepchem
    pip install deepchem

For CPU only support instead run
or 

.. code-block:: bash

    pip install tensorflow==1.14
    conda install -y -c conda-forge rdkit deepchem
    conda install -c conda-forge deepchem

RDKit is a soft requirement package, but many useful methods like molnet depend on it.
We recommend installing RDKit with deepchem if you use conda.

.. code-block:: bash

    conda install -y -c conda-forge rdkit

Nightly build version
---------------------
@@ -38,15 +41,6 @@ The nightly version is built by the HEAD of DeepChem.
    pip install --pre deepchem


RDKit is a soft requirement package, but many useful methods
like molnet depend on it. We recommend installing RDKit
with deepchem if you use conda.

.. code-block:: bash

    conda install -y -c conda-forge rdkit


Google Colab
------------

@@ -77,25 +71,25 @@ First, you pull the image you want to use.

.. code-block:: bash

    docker pull deepchemio/deepchem:2.3.0
    docker pull deepchemio/deepchem:latest


Then, you create a container based on the image.

.. code-block:: bash

    docker run --rm -it deepchemio/deepchem:2.3.0
    docker run --rm -it deepchemio/deepchem:latest

If you want GPU support:

.. code-block:: bash

    # If nvidia-docker is installed
    nvidia-docker run --rm -it deepchemio/deepchem:2.3.0
    docker run --runtime nvidia --rm -it deepchemio/deepchem:2.3.0
    nvidia-docker run --rm -it deepchemio/deepchem:latest
    docker run --runtime nvidia --rm -it deepchemio/deepchem:latest

    # If nvidia-container-toolkit is installed
    docker run --gpus all --rm -it deepchemio/deepchem:2.3.0
    docker run --gpus all --rm -it deepchemio/deepchem:latest

You are now in a docker container which deepchem was installed.
You can start playing with it in the command line.