add ann-bench-chemfp.def

mldrugdiscovery · Jun 21, 2020 · a07c38d · a07c38d
1 parent ac4e3b4
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diff --git a/singularity-install/ann-bench-chemfp.def b/singularity-install/ann-bench-chemfp.def
@@ -0,0 +1,13 @@
+Bootstrap: localimage
+From: ann-bench-python2.sif
+
+%files
+ann-bench-python2.sif
+
+%post
+pip install chemfp bitarray h5sparse enum34
+
+python -c 'import chemfp'
+
+%runscript
+python run_algorithm.py
diff --git a/singularity-install/ann-bench-python2.def b/singularity-install/ann-bench-python2.def
@@ -0,0 +1,15 @@
+Bootstrap: library
+From: ubuntu:16.04
+
+%files
+requirements.txt
+run_algorithm.py
+
+%post
+apt-get update
+apt-get install -y python-numpy python-scipy python-pip build-essential git
+
+pip install -rrequirements.txt
+
+%runscript
+python run_algorithm.py