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psavery/nwchem:multi

Manifest digest

sha256:9154838b4a5959b1a2adcf05a95e0bfc5a7f564310085969330f5de1cc788c79

OS/ARCH

linux/amd64

Compressed size

595.17 MB

Last pushed

over 7 years by psavery

Type

Image

Manifest digest

sha256:9154838b4a5959b1a2adcf05a95e0bfc5a7f564310085969330f5de1cc788c79

Image Layers

Image Layers

1ADD file ... in / 64.04 MB
2/bin/sh -c set -xe &&70.95 KB
3/bin/sh -c rm -rf /var/lib/apt/lists/*363 B
4/bin/sh -c mkdir -p /run/systemd162 B
5CMD ["/bin/bash"]0 B
6LABEL maintainer=Muammar El khatib0 B
7ENV LC_ALL=C.UTF-80 B
8ENV LANG=C.UTF-80 B
9ENV NWCHEM_TOP=/opt/nwchem0 B
10/bin/sh -c apt-get update 90.99 MB
11/bin/sh -c apt-get install -y66.57 MB
12WORKDIR /opt0 B
13/bin/sh -c git clone https://github.com/wadejong/NWChem-Json263.98 MB
14ENV LARGE_FILES=TRUE0 B
15ENV TCGRSH=/usr/bin/ssh0 B
16ENV NWCHEM_TARGET=LINUX640 B
17ENV NWCHEM_MODULES=all0 B
18ENV BLASOPT=-L/usr/lib/openblas-base -lopenblas0 B
19ENV LIBRARY_PATH=:/usr/lib/openblas-base0 B
20ENV USE_MPI=y0 B
21ENV USE_MPIF=y0 B
22ENV USE_MPIF4=y0 B
23ENV MPI_LOC=/usr/lib/openmpi/lib0 B
24ENV MPI_INCLUDE=/usr/lib/openmpi/include0 B
25ENV LIBMPI=-lmpi -lopen-rte -lopen-pal0 B
26ENV LIBRARY_PATH=:/usr/lib/openblas-base:/usr/lib/openmpi/lib0 B
27ENV MRCC_METHODS=y0 B
28ENV FC=gfortran0 B
29WORKDIR /opt/nwchem/src0 B
30/bin/sh -c rm -f */dependencies7.17 KB
31WORKDIR /opt/nwchem/src0 B
32/bin/sh -c make -j `nproc3.92 MB
33WORKDIR /opt/nwchem/src/util0 B
34/bin/sh -c make ; make1.28 MB
35WORKDIR /opt/nwchem/src0 B
36/bin/sh -c make -j `nproc59.36 MB
37WORKDIR /opt/nwchem/contrib0 B
38/bin/sh -c ./getmem.nwchem21.68 MB
39ENV NWCHEM_EXECUTABLE=/opt/nwchem/bin/LINUX64/nwchem0 B
40ENV NWCHEM_BASIS_LIBRARY=/opt/nwchem/src/basis/libraries/0 B
41ENV NWCHEM_NWPW_LIBRARY=/opt/nwchem/src/nwpw/libraryps/0 B
42ENV FFIELD=amber0 B
43ENV AMBER_1=/opt/nwchem/src/data/amber_s/0 B
44ENV AMBER_2=/opt/nwchem/src/data/amber_q/0 B
45ENV AMBER_3=/opt/nwchem/src/data/amber_x/0 B
46ENV AMBER_4=/opt/nwchem/src/data/amber_u/0 B
47ENV SPCE=/opt/nwchem/src/data/solvents/spce.rst0 B
48ENV CHARMM_S=/opt/nwchem/src/data/charmm_s/0 B
49ENV CHARMM_X=/opt/nwchem/src/data/charmm_x/0 B
50ENV PATH=/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/opt/nwchem/bin/LINUX640 B
51WORKDIR /app/124 B
52COPY file:3f7212bb943788e75cdfb36a8902222e6da189a8389477b828d6566164f38d8e in /app/ 175 B
53/bin/sh -c curl https://bootstrap.pypa.io/get-pip.py -o23.27 MB
54COPY multi:a4a07622259804a90fab728df3ef386f5a6969efe8453ef07ed4a70a185db789 in /app/ 2.38 KB
55WORKDIR /data127 B
56ENTRYPOINT ["python3" "/app/main.py"]0 B

Command

ADD file:4a03a167b06c4f47e20544d8e421dc0ebd8c1eadb24f0855f11b5759910e8674 in /