Merge pull request #892 from lilleswing/dc-13 (78cd5176) · Commits · 钟慕尧 / deepchem

Dockerfile

+1 −2

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	@@ -21,10 +21,9 @@ ENV PATH /miniconda/bin:$PATH
	# TODO: Get rid of this when there is a stable release of deepchem.		# TODO: Get rid of this when there is a stable release of deepchem.
	RUN git clone https://github.com/deepchem/deepchem.git && \		RUN git clone https://github.com/deepchem/deepchem.git && \
	cd deepchem && \		cd deepchem && \
	git checkout tags/1.2.0 && \		git checkout tags/1.3.0 && \
	sed -i -- 's/tensorflow$/tensorflow-gpu/g' scripts/install_deepchem_conda.sh && \		sed -i -- 's/tensorflow$/tensorflow-gpu/g' scripts/install_deepchem_conda.sh && \
	bash scripts/install_deepchem_conda.sh root && \		bash scripts/install_deepchem_conda.sh root && \
	pip install tensorflow-gpu==1.0.1 && \
	python setup.py develop		python setup.py develop

	# Clean up		# Clean up

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	@@ -68,7 +68,7 @@ via this installation procedure.

	### Easy Install via Conda		### Easy Install via Conda
	```bash		```bash
	conda install -c deepchem -c rdkit -c conda-forge -c omnia deepchem=1.2.0		conda install -c deepchem -c rdkit -c conda-forge -c omnia deepchem=1.3.0
	```		```

	### Installing Dependencies Manually		### Installing Dependencies Manually

+8 −6

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	package:		package:
	name: {{ environ.get('package_name', 'deepchem') }}		name: {{ environ.get('package_name', 'deepchem') }}
	version: "1.2.0"		version: "1.3.0"

	source:		source:
	git_url: https://github.com/deepchem/deepchem.git		git_url: https://github.com/deepchem/deepchem.git
	git_tag: 1.2.0		git_tag: 1.3.0

	build:		build:
	number: 0		number: 0
	@@ -22,8 +22,9 @@ requirements:
	- python {{ environ.get('python_version', '3.5') }}		- python {{ environ.get('python_version', '3.5') }}
	- pdbfixer ==1.4		- pdbfixer ==1.4
	- rdkit ==2017.03.1		- rdkit ==2017.03.1
	- mdtraj		- icu ==56.1
	- joblib		- mdtraj ==1.8.0
			- joblib ==0.11
	- scikit-learn ==0.18.1		- scikit-learn ==0.18.1
	- keras ==1.2.2		- keras ==1.2.2
	- networkx ==1.11		- networkx ==1.11
	@@ -31,9 +32,10 @@ requirements:
	- pillow ==4.2.1		- pillow ==4.2.1
	- pandas ==0.19.2		- pandas ==0.19.2
	- {{ environ.get('tensorflow_enabled','tensorflow') }} ==1.3.0		- {{ environ.get('tensorflow_enabled','tensorflow') }} ==1.3.0
	- nose		- nose ==1.3.7
	- nose-timer		- nose-timer ==0.7.0
	- flaky ==3.3.0		- flaky ==3.3.0
			- zlib ==1.2.11


	test:		test:

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	@@ -22,7 +22,7 @@ conda create -y --name $envname python=$python_version
	source activate $envname		source activate $envname
	conda install -y -q -c omnia pdbfixer=1.4		conda install -y -q -c omnia pdbfixer=1.4
	conda install -y -q -c rdkit rdkit=2017.03.3		conda install -y -q -c rdkit rdkit=2017.03.3
	conda install -y -q -c conda-forge icu=56		conda install -y -q -c conda-forge icu=56.1
	conda install -y -q -c conda-forge joblib=0.11		conda install -y -q -c conda-forge joblib=0.11
	conda install -y -q -c conda-forge six=1.10.0		conda install -y -q -c conda-forge six=1.10.0
	conda install -y -q -c conda-forge mdtraj=1.8.0		conda install -y -q -c conda-forge mdtraj=1.8.0