Improved layer caching.

.dockerignore

@@ -15,46 +15,3 @@ NOMAD.egg-info/
 examples/
 local/
 target/
-dependencies/parsers/cpmd/test/
-dependencies/parsers/cpmd/regtests/
-dependencies/parsers/siesta/test/
-dependencies/parsers/siesta/src/test/
-dependencies/parsers/gamess/test/
-dependencies/parsers/gaussian/test/
-dependencies/parsers/gaussian/test/examples/testsg09d01/
-dependencies/parsers/phonopy-library/test/
-dependencies/parsers/gulp/test/
-dependencies/parsers/phonopy/test/
-dependencies/parsers/elastic/test/
-dependencies/parsers/nwchem/test/
-dependencies/parsers/nwchem/regtests/
-dependencies/parsers/lib-atoms/test/
-dependencies/parsers/lib-atoms/test/lib-atoms-gap-test/
-dependencies/parsers/atk/test/
-dependencies/parsers/band/test/
-dependencies/parsers/cp2k/test/
-dependencies/parsers/cp2k/regtests/
-dependencies/parsers/quantum-espresso/test/
-dependencies/parsers/quantum-espresso/test/xc_functionals/refactor_test/
-dependencies/parsers/abinit/test/
-dependencies/parsers/wien2k/test/
-dependencies/parsers/crystal/test/
-dependencies/parsers/crystal/regtests/
-dependencies/parsers/vasp/test/
-dependencies/parsers/exciting/test/
-dependencies/parsers/elk/test/
-dependencies/parsers/gpaw/test/
-dependencies/parsers/gpaw/src/test/
-dependencies/parsers/dl-poly/test/
-dependencies/parsers/dl-poly/test/examples/dl-poly-test1/
-dependencies/parsers/bigdft/test/
-dependencies/parsers/bigdft/regtests/
-dependencies/parsers/bigdft/regtests/bigdft_1.8/yaml_test/
-dependencies/parsers/fhi-aims/test/
-dependencies/parsers/fhi-aims/regtests/
-dependencies/parsers/octopus/test/
-dependencies/parsers/castep/test/
-dependencies/parsers/castep/test/examples/test2/
-dependencies/parsers/turbomole/test/
-dependencies/parsers/orca/test/
-dependencies/python_common/common/python/nomadcore/md_data_access/test/

Dockerfile

@@ -25,14 +25,28 @@ FROM python:3.6-slim as final
 
 # First, build everything in a build image
 FROM python:3.6-stretch as build
+RUN mkdir /install
+
+# Install some specific dependencies to make use of docker layer caching
+RUN pip install --upgrade pip
+RUN pip install numpy
+RUN pip install cython>=0.19
+RUN pip install pandas
+RUN pip install h5py
+RUN pip install hjson
+RUN pip install scipy
+RUN pip install ase==3.15.0
+RUN pip install Pint==0.7.2
+RUN pip install matid
+RUN pip install mdtraj==1.9.1
+RUN pip install mdanalysis==0.16.2
+
 # Make will be necessary to build the docs with sphynx
 RUN apt-get update && apt-get install -y make
-RUN mkdir /install
-WORKDIR /install
 
 # We also install the -dev dependencies, to use this image for test and qa
-RUN pip install --upgrade pip
-COPY requirements.txt requirements.txt
+COPY requirements.txt /install/requirements.txt
+WORKDIR /install
 RUN pip install -r requirements.txt
 
 # Use docker build --build-args CACHEBUST=2 to not cache this (e.g. when you know deps have changed)