def build(container_format='singularity', os_release='ubuntu', os_version='20.04', gpu=True, cuda_version='11.0', desktop=True):
config.set_container_format(container_format)
if gpu:
image = f'nvcr.io/nvidia/cuda:{cuda_version}-devel-{os_release}{os_version}'
else:
image = f'{os_release}:{os_version}'
stage0 = Stage(name='stage0')
stage0 += baseimage(image=image, _bootstrap='docker')
stage0 += environment(variables={
'LC_ALL': 'en_AU.UTF-8',
'LANGUAGE': 'en_AU.UTF-8',
})
stage0 += label(metadata={'maintainer': 'Luhan Cheng', 'email': '*****@*****.**'})
stage0 += shell(commands=[
'rm -f /bin/sh && ln -s /bin/bash /bin/sh',
'rm -f /usr/bin/sh && ln -s /usr/bin/bash /usr/bin/sh',
'/bin/bash',
])
if gpu:
stage0 += environment(variables=from_prefix('/usr/local/cuda'))
stage0 += packages(apt=['wget', 'git', 'software-properties-common', 'build-essential', 'locales', 'zlib1g-dev'])
stage0 += shell(commands=['locale-gen en_AU.UTF-8'])
if desktop:
stage0 += comment('Installing vglrun and TurboVNC')
stage0 += packages(apt=['ubuntu-desktop', 'vim', 'mesa-utils', 'python3-pip', 'python3-pyqt5', 'pyqt5-dev', 'python3-tk'])
stage0 += shell(commands=[
'wget https://swift.rc.nectar.org.au/v1/AUTH_810/CVL-Singularity-External-Files/turbovnc_2.2.5_amd64.deb && dpkg -i turbovnc_2.2.5_amd64.deb && rm turbovnc_2.2.5_amd64.deb',
'wget https://swift.rc.nectar.org.au/v1/AUTH_810/CVL-Singularity-External-Files/virtualgl_2.6.4_amd64.deb && dpkg -i virtualgl_2.6.4_amd64.deb && rm virtualgl_2.6.4_amd64.deb',
'apt update',
'apt -y upgrade'
])
return stage0
def build(container_format='singularity', os_release='ubuntu', os_version='20.04'):
config.set_container_format(container_format)
image = f'{os_release}:{os_version}'
stage0 = Stage(name='stage0')
stage0 += baseimage(image=image, _bootstrap='docker')
stage0 += environment(variables={
'LC_ALL': 'en_AU.UTF-8',
'LANGUAGE': 'en_AU.UTF-8',
})
stage0 += label(metadata={'maintainer': 'Luhan Cheng', 'email': '*****@*****.**'})
stage0 += shell(commands=[
'rm -f /bin/sh && ln -s /bin/bash /bin/sh',
'rm -f /usr/bin/sh && ln -s /usr/bin/bash /usr/bin/sh',
'/bin/bash',
])
stage0 += packages(apt=['wget', 'git', 'software-properties-common', 'build-essential', 'locales', 'zlib1g-dev'])
stage0 += shell(commands=['locale-gen en_AU.UTF-8'])
stage0 += packages(apt=['g++', 'clang', 'cmake', 'make', 'bison', 'flex', 'ronn', 'fuse3', 'pkg-config', 'binutils-dev', 'libarchive-dev', 'libboost-context-dev', 'libboost-filesystem-dev', 'libboost-program-options-dev', 'libboost-python-dev', 'libboost-regex-dev', 'libboost-system-dev', 'libboost-thread-dev', 'libevent-dev', 'libjemalloc-dev', 'libdouble-conversion-dev', 'libiberty-dev', 'liblz4-dev', 'liblzma-dev', 'libssl-dev', 'libunwind-dev', 'libdwarf-dev', 'libelf-dev', 'libfmt-dev', 'libfuse3-dev', 'libgoogle-glog-dev'])
stage0 += generic_cmake(
prefix='/usr/local/dwarfs',
repository='https://github.com/mhx/dwarfs.git',
branch='v0.5.5',
recursive=True,
cmake_opts=["-D WITH_TESTS=1"],
)
stage0 += environment(variables=from_prefix('/usr/local/dwarfs'))
return stage0
def build(image="Characterisation-Virtual-Laboratory/CharacterisationVL-Software:2004", _bootstrap='shub', mash_version='v2.2.2', capnp_version='0.8.0', quicktree_version='v2.5'):
stage0 = hpccm.Stage()
hpccm.config.set_container_format("singularity")
stage0 += baseimage(image=image, _bootstrap=_bootstrap, _distro='ubuntu20')
stage0 += label(metadata={'maintainer': 'Luhan Cheng', 'email': '*****@*****.**'})
stage0 += packages(ospackages=['cpanminus', 'libexpat1-dev', 'sqlite3', 'libsqlite3-dev', 'autoconf'])
stage0 += generic_build(
repository='https://github.com/khowe/quicktree',
branch=quicktree_version,
build=['make'],
install=[
'mv quicktree /usr/local/bin',
'mv include/* /usr/local/include/'
],
)
stage0 += boost()
stage0 += generic_autotools(
url=f'https://capnproto.org/capnproto-c++-{capnp_version}.tar.gz'
)
stage0 += shell(commands=['cpanm -l /usr/local/perl5 --notest BioPerl Bio::Sketch::Mash DBD::SQLite DBI'])
stage0 += generic_autotools(
repository=f'https://github.com/marbl/Mash',
preconfigure=['./bootstrap.sh'],
branch=mash_version,
with_capnp='/usr/local/',
with_boost='/usr/local/boost/',
)
stage0 += environment(variables={'PERL5LIB': '$PERL5LIB:/usr/local', **from_prefix('/usr/local/mashtree')})
stage0 += shell(commands=['cpanm -f -l /usr/local/mashtree Mashtree'])
return stage0
def build(container_format='singularity',
os_release='ubuntu',
os_version='20.04',
cuda_version='11.0'):
config.set_container_format(container_format)
image = f'nvcr.io/nvidia/cuda:{cuda_version}-devel-{os_release}{os_version}'
stage0 = Stage(name='stage0')
stage0 += baseimage(image=image, _bootstrap='docker')
stage0 += environment(variables={
'LC_ALL': 'en_AU.UTF-8',
'LANGUAGE': 'en_AU.UTF-8',
})
stage0 += label(metadata={
'maintainer': 'Luhan Cheng',
'email': '*****@*****.**'
})
stage0 += shell(commands=[
'rm -f /bin/sh && ln -s /bin/bash /bin/sh',
'rm -f /usr/bin/sh && ln -s /usr/bin/bash /usr/bin/sh',
'/bin/bash',
])
stage0 += environment(variables=from_prefix('/usr/local/cuda'))
stage0 += packages(apt=[
'wget', 'git', 'software-properties-common', 'build-essential',
'locales', 'zlib1g-dev'
])
stage0 += shell(commands=['locale-gen en_AU.UTF-8'])
stage0 += comment('Installing vglrun and TurboVNC')
stage0 += packages(apt=[
'ubuntu-desktop', 'vim', 'mesa-utils', 'python3-pip', 'python3-pyqt5',
'pyqt5-dev', 'python3-tk'
])
stage0 += shell(commands=[
'wget https://swift.rc.nectar.org.au/v1/AUTH_810/CVL-Singularity-External-Files/turbovnc_2.2.5_amd64.deb && dpkg -i turbovnc_2.2.5_amd64.deb && rm turbovnc_2.2.5_amd64.deb',
'wget https://swift.rc.nectar.org.au/v1/AUTH_810/CVL-Singularity-External-Files/virtualgl_2.6.4_amd64.deb && dpkg -i virtualgl_2.6.4_amd64.deb && rm virtualgl_2.6.4_amd64.deb',
'apt update', 'apt -y upgrade'
])
stage0 += packages(apt=[
"qt5-qmake", 'qtmultimedia5-dev', 'libqt5multimediawidgets5',
'libqt5multimedia5-plugins', 'libqt5multimedia5', 'libglew-dev',
'glew-utils', 'libqglviewer-dev-qt5', 'libnetcdf-dev',
'libnetcdf-cxx-legacy-dev', 'freeglut3-dev', 'libassimp-dev'
])
stage0 += shell(commands=[
'mkdir -p /opt/', "cd /opt",
'git clone --branch v-2.7linux https://github.com/nci/drishti.git',
'cd drishti/drishti', 'qmake -qt=5',
'export LDFLAGS="$LDFLAGS -L/usr/lib/x86_64-linux-gnu/ -lassimp"',
'ln -s /usr/lib/x86_64-linux-gnu/libQGLViewer-qt5.so /usr/lib/x86_64-linux-gnu/libQGLViewer.so',
'make'
])
return stage0
def build(container_format='singularity',
os_release='ubuntu',
os_version='20.04',
openmpi_version='3.1.6',
gnu_version='10',
ucx_version="1.12.1",
cuda_version='11.0',
gdrcopy_version="1.3",
knem_version="1.1.3"):
config.set_container_format(container_format)
image = f'nvcr.io/nvidia/cuda:{cuda_version}-devel-{os_release}{os_version}'
stage0 = Stage(name='stage0')
stage0 += baseimage(image=image, _bootstrap='docker')
stage0 += environment(variables={
'LC_ALL': 'en_AU.UTF-8',
'LANGUAGE': 'en_AU.UTF-8',
})
stage0 += label(metadata={
'maintainer': 'Luhan Cheng',
'email': '*****@*****.**'
})
stage0 += shell(commands=[
'rm /usr/bin/sh', 'ln -s /usr/bin/bash /usr/bin/sh', '/usr/bin/bash'
])
stage0 += environment(variables=from_prefix('/usr/local/cuda'))
stage0 += packages(apt=[
'wget', 'git', 'software-properties-common', 'build-essential',
'locales', 'zlib1g-dev'
])
stage0 += shell(commands=['locale-gen en_AU.UTF-8'])
stage0 += gnu(version=gnu_version)
stage0 += gdrcopy(version=gdrcopy_version, ldconfig=True)
stage0 += knem(version=knem_version, ldconfig=True)
stage0 += ucx(knem='/usr/local/knem', version=ucx_version, ldconfig=True)
stage0 += openmpi(cuda=False,
infiniband=True,
version=openmpi_version,
ucx="/usr/local/ucx",
ldconfig=True)
# stage0 += shell(commands=[
# f'mkdir -p {TESTCASE_DIR} && cd {TESTCASE_DIR}',
# *[f'wget {i}' for i in TESTCASES],
# 'for i in *;do echo $i;done'
# ])
return stage0
def build(container_format='singularity',
os_release='ubuntu',
os_version='20.04'):
config.set_container_format(container_format)
image = f'{os_release}:{os_version}'
stage0 = Stage(name='stage0')
stage0 += baseimage(image=image, _bootstrap='docker')
stage0 += environment(variables={
'LC_ALL': 'en_AU.UTF-8',
'LANGUAGE': 'en_AU.UTF-8',
})
stage0 += label(metadata={
'maintainer': 'Luhan Cheng',
'email': '*****@*****.**'
})
stage0 += shell(commands=[
'rm -f /bin/sh && ln -s /bin/bash /bin/sh',
'rm -f /usr/bin/sh && ln -s /usr/bin/bash /usr/bin/sh', '/bin/bash',
'ln -s /usr/lib/x86_64-linux-gnu/libffi.so.7 /usr/lib/x86_64-linux-gnu/libffi.so.6'
])
stage0 += packages(apt=[
'wget', 'git', 'software-properties-common', 'build-essential',
'locales', 'zlib1g-dev'
])
stage0 += shell(commands=['locale-gen en_AU.UTF-8'])
stage0 += comment('Installing vglrun and TurboVNC')
stage0 += packages(apt=[
'ubuntu-desktop', 'vim', 'mesa-utils', 'python3-pip', 'python3-pyqt5',
'pyqt5-dev', 'python3-tk'
])
stage0 += shell(commands=[
'wget https://swift.rc.nectar.org.au/v1/AUTH_810/CVL-Singularity-External-Files/turbovnc_2.2.5_amd64.deb && dpkg -i turbovnc_2.2.5_amd64.deb && rm turbovnc_2.2.5_amd64.deb',
'wget https://swift.rc.nectar.org.au/v1/AUTH_810/CVL-Singularity-External-Files/virtualgl_2.6.4_amd64.deb && dpkg -i virtualgl_2.6.4_amd64.deb && rm virtualgl_2.6.4_amd64.deb',
'apt update', 'apt -y upgrade'
])
stage0 += primitives.copy(src='./ChimeraX-1.2.5.tar.gz',
dest='/opt/ChimeraX-1.2.5.tar.gz')
stage0 += shell(commands=[
'tar xfv /opt/ChimeraX-1.2.5.tar.gz -C /opt',
'rm /opt/ChimeraX-1.2.5.tar.gz'
])
stage0 += environment(
variables=from_prefix('/opt/chimerax-1.2.5-rc-2021.05.24'))
return stage0
def build(container_format='singularity', os_release='ubuntu', os_version='20.04'):
config.set_container_format(container_format)
image = f'{os_release}:{os_version}'
stage0 = Stage(name='stage0')
stage0 += baseimage(image=image, _bootstrap='docker')
stage0 += environment(variables={
'LC_ALL': 'en_AU.UTF-8',
'LANGUAGE': 'en_AU.UTF-8',
})
stage0 += label(metadata={'maintainer': 'Luhan Cheng', 'email': '*****@*****.**'})
stage0 += shell(commands=[
'rm -f /bin/sh && ln -s /bin/bash /bin/sh',
'rm -f /usr/bin/sh && ln -s /usr/bin/bash /usr/bin/sh',
'/bin/bash',
])
stage0 += packages(apt=['wget', 'git', 'software-properties-common', 'build-essential', 'locales', 'zlib1g-dev', 'bc', 'cmake',
'bison', 'flex', 'libx11-dev', 'x11proto-core-dev', 'libxi6', 'libxi-dev', 'libxmu6', 'libxmu-dev',
'libxmu-headers', 'libgl1-mesa-dev', 'libglu1-mesa-dev', 'libjpeg-dev', 'libevent-dev', 'libncurses-dev',
'pkg-config', 'libopenblas-dev'])
stage0 += shell(commands=['locale-gen en_AU.UTF-8'])
stage0 += comment('Installing vglrun and TurboVNC')
stage0 += packages(apt=['ubuntu-desktop', 'vim', 'mesa-utils', 'python3-pip', 'python3-pyqt5', 'pyqt5-dev', 'python3-tk'])
stage0 += shell(commands=[
'wget https://swift.rc.nectar.org.au/v1/AUTH_810/CVL-Singularity-External-Files/turbovnc_2.2.5_amd64.deb && dpkg -i turbovnc_2.2.5_amd64.deb && rm turbovnc_2.2.5_amd64.deb',
'wget https://swift.rc.nectar.org.au/v1/AUTH_810/CVL-Singularity-External-Files/virtualgl_2.6.4_amd64.deb && dpkg -i virtualgl_2.6.4_amd64.deb && rm virtualgl_2.6.4_amd64.deb',
'apt update',
'apt -y upgrade'
])
stage0 += generic_cmake(
repository='https://github.com/BIC-MNI/minc-toolkit-v2.git',
branch='release-1.9.18.1',
recursive=True,
prefix='/opt/minc/1.9.18',
preconfigure=['sed -i -e \'s/http\:\/\/mirrors\.ibiblio\.org\/gnu\/ftp\/gnu\/gsl/http\:\/\/ftp\.\sun\.ac\.za\/ftp\/pub\/mirrors\/ftp\.gnu\.org\/gsl/g\' cmake-modules/BuildGSL.cmake', ],
cmake_opts=['-DCMAKE_BUILD_TYPE:STRING=Release', '-DCMAKE_INSTALL_PREFIX:PATH=/opt/minc/1.9.18', '-DMT_BUILD_ABC:BOOL=ON',
'-DMT_BUILD_ANTS:BOOL=ON', '-DMT_BUILD_C3D:BOOL=ON', '-DMT_BUILD_ELASTIX:BOOL=ON', '-DMT_BUILD_IM:BOOL=OFF',
'-DMT_BUILD_ITK_TOOLS:BOOL=ON', '-DMT_BUILD_LITE:BOOL=OFF', '-DMT_BUILD_SHARED_LIBS:BOOL=ON', '-DMT_BUILD_VISUAL_TOOLS:BOOL=ON',
'-DMT_USE_OPENMP:BOOL=ON', '-DUSE_SYSTEM_FFTW3D:BOOL=OFF', '-DUSE_SYSTEM_FFTW3F:BOOL=OFF', '-DUSE_SYSTEM_GLUT:BOOL=OFF',
'-DUSE_SYSTEM_GSL:BOOL=OFF', '-DUSE_SYSTEM_HDF5:BOOL=OFF', '-DUSE_SYSTEM_ITK:BOOL=OFF', '-DUSE_SYSTEM_NETCDF:BOOL=OFF',
'-DUSE_SYSTEM_NIFTI:BOOL=OFF', '-DUSE_SYSTEM_PCRE:BOOL=OFF', '-DUSE_SYSTEM_ZLIB:BOOL=OFF']
)
stage0 += environment(variables=from_prefix('/opt/minc/1.9.18.1'))
return stage0
def build(container_format='singularity',
os_release='ubuntu',
os_version='20.04',
conda_packages=['conda', 'numpy', 'scipy', 'pandas'],
python_version='3.9.1',
channels=['anaconda', 'defaults', 'conda-forge'],
anaconda_version='4.9.2'):
config.set_container_format(container_format)
image = f'{os_release}:{os_version}'
stage0 = Stage(name='stage0')
stage0 += baseimage(image=image, _bootstrap='docker')
stage0 += environment(variables={
'LC_ALL': 'en_AU.UTF-8',
'LANGUAGE': 'en_AU.UTF-8',
})
stage0 += label(metadata={
'maintainer': 'Luhan Cheng',
'email': '*****@*****.**'
})
stage0 += shell(commands=[
'rm /usr/bin/sh', 'ln -s /usr/bin/bash /usr/bin/sh', '/usr/bin/bash'
])
stage0 += packages(apt=[
'wget', 'git', 'software-properties-common', 'build-essential',
'locales'
])
stage0 += shell(commands=['locale-gen en_AU.UTF-8'])
stage0 += conda(eula=True,
packages=[f'python={python_version}'] + conda_packages,
channels=channels,
version=anaconda_version)
stage0 += environment(variables=from_prefix('/usr/local/anaconda'))
stage0 += runscript(commands=[
'source /usr/local/anaconda/etc/profile.d/conda.sh',
'/usr/local/anaconda/bin/python3 $*'
])
return stage0
def build(container_format='singularity', os_release='ubuntu', os_version='20.04', cuda_version='11.0'):
config.set_container_format(container_format)
image = f'{os_release}:{os_version}'
stage0 = Stage(name='stage0')
stage0 += baseimage(image=image, _bootstrap='docker')
stage0 += environment(variables={
'LC_ALL': 'en_AU.UTF-8',
'LANGUAGE': 'en_AU.UTF-8',
})
stage0 += label(metadata={'maintainer': 'Luhan Cheng', 'email': '*****@*****.**'})
stage0 += shell(commands=['rm /usr/bin/sh', 'ln -s /usr/bin/bash /usr/bin/sh', '/usr/bin/bash'])
stage0 += packages(apt=['wget', 'git', 'software-properties-common', 'build-essential', 'locales'])
stage0 += shell(commands=['locale-gen en_AU.UTF-8'])
stage0 += comment('Installing vglrun and TurboVNC')
stage0 += packages(apt=['ubuntu-desktop', 'vim', 'mesa-utils', 'python3-pip', 'python3-pyqt5', 'pyqt5-dev', 'python3-tk'])
stage0 += shell(commands=[
'wget https://swift.rc.nectar.org.au/v1/AUTH_810/CVL-Singularity-External-Files/turbovnc_2.2.5_amd64.deb && dpkg -i turbovnc_2.2.5_amd64.deb && rm turbovnc_2.2.5_amd64.deb',
'wget https://swift.rc.nectar.org.au/v1/AUTH_810/CVL-Singularity-External-Files/virtualgl_2.6.4_amd64.deb && dpkg -i virtualgl_2.6.4_amd64.deb && rm virtualgl_2.6.4_amd64.deb',
'apt update',
'apt -y upgrade'
])
stage0 += conda(
eula=True,
packages=['python=3.8.5', 'openjdk', 'pip'],
)
stage0 += environment(variables=from_prefix('/usr/local/anaconda'))
stage0 += shell(commands=['pip install --upgrade minerl'])
stage0 += shell(commands=[
'wget https://launcher.mojang.com/download/Minecraft.deb && dpkg -i Minecraft.deb && rm Minecraft.deb',
])
stage0 += runscript(commands=['source /usr/local/anaconda/etc/profile.d/conda.sh', '/usr/local/anaconda/bin/python3 $*'])
return stage0
def build(container_format='singularity',
flavour="devel",
os_release='ubuntu',
os_version='20.04',
cuda_version='11.3.0',
python_version='3.8',
anaconda_version='4.9.2',
alphafold_path="/opt/alphafold",
version='2.1.2'):
config.set_container_format(container_format)
image = f'nvcr.io/nvidia/cuda:{cuda_version}-{flavour}-{os_release}{os_version}'
stage0 = Stage(name='stage0')
stage0 += baseimage(image=image, _bootstrap='docker')
stage0 += environment(variables={
'LC_ALL': 'en_AU.UTF-8',
'LANGUAGE': 'en_AU.UTF-8',
})
stage0 += label(metadata={
'maintainer': 'Luhan Cheng',
'email': '*****@*****.**'
})
stage0 += shell(commands=[
'rm -f /bin/sh && ln -s /bin/bash /bin/sh',
'rm -f /usr/bin/sh && ln -s /usr/bin/bash /usr/bin/sh',
'/bin/bash',
])
stage0 += environment(variables=from_prefix('/usr/local/cuda'))
stage0 += packages(apt=[
'wget', 'git', 'software-properties-common', 'build-essential',
'locales', 'zlib1g-dev', 'vim'
])
stage0 += shell(commands=['locale-gen en_AU.UTF-8'])
stage0 += conda(eula=True,
packages=[
f'python={python_version}', "openmm==7.5.1",
"cudnn==8.2.1.32", "cudatoolkit==11.0.3",
"pdbfixer==1.7", "hmmer==3.3.2", "hhsuite==3.3.0",
"kalign2==2.04"
],
channels=['conda-forge', 'bioconda'],
version=anaconda_version)
stage0 += environment(variables=from_prefix('/usr/local/anaconda'))
stage0 += shell(commands=['conda activate base'])
stage0 += shell(commands=[
f"mkdir -p {alphafold_path}",
f'git clone -b v{version} https://github.com/deepmind/alphafold.git {alphafold_path}'
])
stage0 += environment(variables={"ALPHAFOLD_PATH": f"{alphafold_path}"})
stage0 += shell(commands=[
f'wget -q -P {alphafold_path}/alphafold/common/ https://git.scicore.unibas.ch/schwede/openstructure/-/raw/7102c63615b64735c4941278d92b554ec94415f8/modules/mol/alg/src/stereo_chemical_props.txt'
])
stage0 += pip(packages=[
"absl-py==0.13.0", "biopython==1.79", "chex==0.0.7", "dm-haiku==0.0.4",
"dm-tree==0.1.6", "immutabledict==2.0.0", "ml-collections==0.1.0",
"numpy==1.19.5", "scipy==1.7.0", "tensorflow==2.5.0", "pandas==1.3.4",
"tensorflow-cpu==2.5.0"
],
pip='pip3')
stage0 += pip(packages=[
"jax",
"jaxlib==0.1.69+cuda111 -f https://storage.googleapis.com/jax-releases/jax_releases.html"
],
upgrade=True,
pip='pip3')
stage0 += pip(packages=[f'-r {alphafold_path}/requirements.txt'],
pip='pip3')
stage0 += shell(commands=[
f'cd /usr/local/anaconda/lib/python{python_version}/site-packages/ && patch -p0 < {alphafold_path}/docker/openmm.patch'
])
stage0 += shell(commands=[
f'cd {alphafold_path}',
'wget https://raw.githubusercontent.com/0luhancheng0/hpccm-containers/main/src/hpccm_containers/alphafold/run_alphafold.sh && chmod a+x run_alphafold.sh'
])
stage0 += runscript(commands=[
'source /usr/local/anaconda/etc/profile.d/conda.sh',
f"cd {alphafold_path}", f'{alphafold_path}/run_alphafold.sh $@'
])
return stage0
def build(container_format='singularity',
image='ubuntu:20.04',
version='3.8.7',
gnu_version='10',
mkl_version='2020.0-088',
numpy_version='1.20.0rc2'):
config.set_container_format(container_format)
stage0 = Stage(name='stage0')
stage0 += baseimage(image=image, _bootstrap='docker')
stage0 += label(metadata={
'maintainer': 'Luhan Cheng',
'email': '*****@*****.**'
})
stage0 += shell(
commands=['rm /bin/sh && ln -s /bin/bash /bin/sh', '/bin/bash'])
stage0 += packages(apt=[
'wget', 'git', 'software-properties-common', 'build-essential',
'locales'
])
stage0 += shell(commands=['locale-gen en_AU.UTF-8'])
stage0 += environment(variables={
'LC_ALL': 'en_AU.UTF-8',
'LANGUAGE': 'en_AU.UTF-8',
})
filename = f'Python-{version}.tar.xz'
url = f'https://www.python.org/ftp/python/{version}/{filename}'
stage0 += packages(apt=[
'wget', 'xz-utils', 'build-essential', 'software-properties-common',
'libsqlite3-dev', 'libssl-dev', 'libbz2-dev', 'libgdbm-compat-dev',
'libssl-dev', 'liblzma-dev', 'tk-dev', 'uuid-dev', 'libreadline-dev',
'zlib1g-dev', 'python-dev', 'libncurses*-dev', 'libgdbm-dev',
'libsqlite3-dev', 'libffi-dev', 'git'
])
compiler = gnu(version=gnu_version)
stage0 += compiler
# stage0 += shell(commands=[
# 'export LDFLAGS="-rpath /usr/local/python/bin $LDFLAGS"'
# ])
stage0 += generic_autotools(
url=url,
directory=f'Python-{version}',
prefix='/usr/local/python',
with_computed_goto=True,
with_threads=True,
enable_shared=True,
enable_profiling=True,
enable_optimizations=True,
with_pydebug=True,
enable_ipv6=True,
toolchain=compiler.toolchain,
# build_environment={
# 'CPPFLAGS': '"-Wl,-rpath=/usr/local/python/lib $CPPFLAGS"'
# }
)
stage0 += packages(apt=['patchelf'])
stage0 += shell(commands=[
# 'snap install patchelf --edge --classic',
'patchelf --set-rpath /usr/local/python/lib /usr/local/python/bin/python3',
])
stage0 += environment(variables=from_prefix('/usr/local/python'))
stage0 += mkl(version=mkl_version, eula=True)
stage0 += shell(commands=['source /opt/intel/mkl/bin/mklvars.sh intel64'])
stage0 += pip(
packages=['Cython>0.29.21', 'pytest>1.15', 'Hypothesis>5.3.0'],
pip='pip3')
stage0 += shell(commands=[
f'git clone --branch v{numpy_version} https://github.com/numpy/numpy.git',
'apt remove -y python-numpy python-scipy', 'rm -rf /numpy'
])
stage0 += runscript(commands=['/usr/local/python/bin/python3 $*'])
return stage0
def build(container_format='singularity',
os='ubuntu20.04',
cuda_version='11.0',
gpu_version='V100',
mkl_version='2020.0-088',
version='psmp',
tag='8.1.0'):
image = f'nvcr.io/nvidia/cuda:{cuda_version}-devel-{os}'
config.set_container_format(container_format)
stage0 = Stage(name='stage0')
stage0 += baseimage(image=image, _bootstrap='docker')
stage0 += label(metadata={
'maintainer': 'Luhan Cheng',
'email': '*****@*****.**'
})
stage0 += comment(
'Toolchain installation translated from https://github.com/cp2k/cp2k/blob/master/tools/toolchain/Dockerfile.cuda_mkl'
)
stage0 += packages(apt=[
'git', 'gfortran', 'mpich', 'libmpich-dev',
'software-properties-common', 'python-dev'
])
stage0 += python()
stage0 += shell(commands=[
f'git clone --depth 1 --branch v{tag} https://github.com/cp2k/cp2k.git /cp2k',
'cd /cp2k', 'git submodule update --init --recursive'
])
stage0 += shell(
commands=['/cp2k/tools/toolchain/install_requirements_ubuntu.sh'])
stage0 += environment(
variables={
'CUDA_PATH': '/usr/local/cuda',
'LD_LIBRARY_PATH': '/usr/local/cuda/:${LD_LIBRARY_PATH}',
'MKLROOT': '/opt/intel/compilers_and_libraries/linux/mkl',
**from_prefix('/usr/local/cuda')
})
stage0 += mkl(eula=True, version=mkl_version)
stage0 += workdir(directory='/opt/cp2k-toolchain')
stage0 += shell(commands=[
'cd /opt/cp2k-toolchain',
'mkdir scripts && cp -r /cp2k/tools/toolchain/scripts/* ./scripts/',
'cp /cp2k/tools/toolchain/install_cp2k_toolchain.sh .',
])
stage0 += shell(commands=[
'cd /opt/cp2k-toolchain',
f'./install_cp2k_toolchain.sh --mpi-mode=openmpi --math-mode=mkl --with-reflapack=no --with-scalapack=no --with-elpa=no --gpu-ver={gpu_version}',
'rm -rf ./build'
])
stage0 += shell(commands=[
'cp /opt/cp2k-toolchain/install/arch/* /cp2k/arch/', 'cd /cp2k',
"sed 's/source /. /g' /opt/cp2k-toolchain/install/setup > /opt/cp2k-toolchain/install/setup ",
'. /opt/cp2k-toolchain/install/setup',
f'make ARCH=local VERSION="{version}" | tee /var/tmp/log.txt'
])
stage0 += environment(variables={'PATH': '/cp2k/exe/local:$PATH'})
stage0 += shell(commands=[
'ln -s /usr/lib/x86_64-linux-gnu/libncursesw.so.6 /usr/lib/x86_64-linux-gnu/libncursesw.so.5',
'ln -s /usr/lib/x86_64-linux-gnu/libtinfo.so.6 /usr/lib/x86_64-linux-gnu/libtinfo.so.5'
])
stage0 += environment(
variables={
'LD_LIBRARY_PATH': '/usr/lib/x86_64-linux-gnu/:$LD_LIBRARY_PATH'
})
return stage0
def build(container_format='singularity',
os='ubuntu20.04',
cuda_version='11.0',
tensorflow_version='2.2.0',
pytorch_version='1.7.1',
pycuda_version='v2020.1'):
image = f'nvcr.io/nvidia/cuda:{cuda_version}-devel-{os}'
config.set_container_format(container_format)
stage0 = Stage(name='stage0')
stage0 += baseimage(image=image, _bootstrap='docker')
stage0 += label(metadata={
'maintainer': 'Luhan Cheng',
'email': '*****@*****.**'
})
stage0 += packages(
apt=['libxml2-dev', 'libxslt-dev', 'python3-pip', 'git'])
stage0 += conda(eula=True,
packages=[
'python=3.7', f'tensorflow-gpu={tensorflow_version}',
f'pytorch={pytorch_version}', 'torchvision',
'torchaudio'
],
channels=['pytorch', 'anaconda', 'conda-forge'])
stage0 += generic_build(
repository='https://github.com/inducer/pycuda.git',
branch=pycuda_version,
build=[f'./configure.py --cuda-root=/usr/local/cuda-{cuda_version}'],
)
stage0 += environment(variables=from_prefix('/usr/local/pycuda'))
version = "7.2.1.6"
os = "Ubuntu-18.04"
arch = 'x86_64'
cuda = "cuda-11.0"
cudnn = "cudnn8.0"
filename = f'TensorRT-{version}.{os}.{arch}-gnu.{cuda}.{cudnn}.tar.gz'
TENSORRT_ROOT = '/usr/local/tensorrt'
stage0 += copy(src=f'{filename}', dest=f'/{filename}')
stage0 += shell(commands=[
f'mkdir -p {TENSORRT_ROOT}',
f'tar -xf /TensorRT-7.2.1.6.Ubuntu-18.04.x86_64-gnu.cuda-11.0.cudnn8.0.tar.gz --strip-components 1 -C {TENSORRT_ROOT}',
'rm -rf /TensorRT-7.2.1.6.Ubuntu-18.04.x86_64-gnu.cuda-11.0.cudnn8.0.tar.gz'
])
stage0 += environment(
variables={
'LD_LIBRARY_PATH': f'$LD_LIBRARY_PATH:{TENSORRT_ROOT}/lib/',
'PATH': f'$PATH:{TENSORRT_ROOT}/bin/',
'C_INCLUDE_PATH': f'$C_INCLUDE_PATH:{TENSORRT_ROOT}/include/',
**from_prefix('/usr/local/cuda'),
**from_prefix('/usr/local/anaconda')
})
stage0 += pip(packages=[
f'{TENSORRT_ROOT}/python/tensorrt-7.2.1.6-cp37-none-linux_x86_64.whl',
f'{TENSORRT_ROOT}/uff/uff-0.6.9-py2.py3-none-any.whl',
f'{TENSORRT_ROOT}/graphsurgeon/graphsurgeon-0.4.5-py2.py3-none-any.whl',
f'{TENSORRT_ROOT}/onnx_graphsurgeon/onnx_graphsurgeon-0.2.6-py2.py3-none-any.whl'
],
pip='pip3')
cudnn_src = 'cudnn-11.0-linux-x64-v8.0.5.39.tgz'
stage0 += copy(src=cudnn_src, dest=f'/{cudnn_src}')
stage0 += shell(commands=[
'mkdir -p /cudnn',
f'tar -xf /{cudnn_src} -C /cudnn --strip-components 1',
'cp /cudnn/include/cudnn*.h /usr/local/cuda/include',
'cp /cudnn/lib64/libcudnn* /usr/local/cuda/lib64',
'chmod a+r /usr/local/cuda/include/cudnn*.h /usr/local/cuda/lib64/libcudnn*',
'rm -rf /cudnn /cudnn-11.0-linux-x64-v8.0.5.39.tgz'
])
return stage0
def build(python_version='3.6', freesurfer_version='6.0.1'):
stage0 = Stage()
config.set_container_format('singularity')
stage0 += baseimage(image='nvidia/cuda:10.0-cudnn7-runtime-ubuntu16.04',
_bootstrap='docker')
stage0 += shell(
commands=['rm /bin/sh', 'ln -s /bin/bash /bin/sh', '/bin/bash'])
stage0 += packages(apt=[
'build-essential', 'cmake', 'git', 'vim', 'wget', 'ca-certificates',
'bzip2', 'libx11-6', 'libjpeg-dev', 'libpng-dev', 'bc', 'tar', 'zip',
'gawk', 'tcsh', 'time', 'libgomp1', 'libglu1-mesa', 'libglu1-mesa-dev',
'perl-modules'
])
stage0 += comment(
"https://github.com/Deep-MI/FastSurfer/blob/master/Docker/Dockerfile")
stage0 += shell(commands=[
f"wget -qO- https://surfer.nmr.mgh.harvard.edu/pub/dist/freesurfer/{freesurfer_version}/freesurfer-Linux-centos6_x86_64-stable-pub-v{freesurfer_version}.tar.gz | tar zxv --no-same-owner -C /opt \
--exclude='freesurfer/trctrain' \
--exclude='freesurfer/subjects/fsaverage_sym' \
--exclude='freesurfer/subjects/fsaverage3' \
--exclude='freesurfer/subjects/fsaverage4' \
--exclude='freesurfer/subjects/fsaverage5' \
--exclude='freesurfer/subjects/fsaverage6' \
--exclude='freesurfer/subjects/cvs_avg35' \
--exclude='freesurfer/subjects/cvs_avg35_inMNI152' \
--exclude='freesurfer/subjects/bert' \
--exclude='freesurfer/subjects/V1_average' \
--exclude='freesurfer/average/mult-comp-cor' \
--exclude='freesurfer/lib/cuda' \
--exclude='freesurfer/lib/qt'",
])
stage0 += conda(
channels=['pytorch', 'conda-forge'],
packages=[
f'python={python_version}', 'scipy', 'numpy', 'matplotlib', 'h5py',
'scikit-image', 'pytorch', 'cudatoolkit=10.0',
'pytorch=1.2.0=py3.6_cuda10.0.130_cudnn7.6.2_0',
'torchvision=0.4.0', 'scikit-sparse', 'nibabel=2.5.1',
'pillow=7.1.1'
],
eula=True,
)
stage0 += generic_build(
repository='https://github.com/Deep-MI/FastSurfer.git',
# branch='c5894bd',
build=['git checkout c5894bd'],
install=['mkdir /fastsurfer && mv * /fastsurfer/'])
stage0 += environment(
variables={
'OS': 'Linux',
'FS_OVERRIDE': 0,
'FIX_VERTEX_AREA': '',
'SUBJECTS_DIR': '/opt/freesurfer/subjects',
'FSF_OUTPUT_FORMAT': 'nii.gz',
'MNI_DIR': '/opt/freesurfer/mni',
'LOCAL_DIR': '/opt/freesurfer/local',
'FREESURFER_HOME': '/opt/freesurfer',
'FSFAST_HOME': '/opt/freesurfer/fsfast',
'PERL5LIB': '/opt/freesurfer/mni/lib/perl5/5.8.5',
'MNI_PERL4LIB': '/opt/freesurfer/mni/lib/perl5/5.8.5',
'PYTHONNUMBUFFERED': 0,
'PATH':
'/fastsurfer/recon_surf:/fastsurfer:/usr/local/anaconda/bin:/opt/freesurfer/bin:/opt/freesurfer/fsfast/bin:/opt/freesurfer/tktools:/opt/freesurfer/mni/bin:$PATH',
**from_prefix('/usr/local/cuda')
})
stage0 += runscript(commands=[
'cd /fastsurfer', 'source /usr/local/anaconda/etc/profile.d/conda.sh',
'source $FREESURFER_HOME/SetUpFreeSurfer.sh', "$*"
])
return stage0
def build(container_format='singularity',
os_release='ubuntu',
os_version='20.04'):
config.set_container_format(container_format)
image = f'{os_release}:{os_version}'
stage0 = Stage(name='stage0')
stage0 += baseimage(image=image, _bootstrap='docker')
stage0 += environment(variables={
'LC_ALL': 'en_AU.UTF-8',
'LANGUAGE': 'en_AU.UTF-8',
})
stage0 += label(metadata={
'maintainer': 'Luhan Cheng',
'email': '*****@*****.**'
})
stage0 += shell(commands=[
'rm /usr/bin/sh', 'ln -s /usr/bin/bash /usr/bin/sh', '/usr/bin/bash'
])
stage0 += packages(apt=[
'wget', 'git', 'software-properties-common', 'build-essential',
'locales', 'zlib1g-dev', 'perl', 'ncbi-blast+', 'libx11-dev'
])
stage0 += shell(commands=['locale-gen en_AU.UTF-8'])
stage0 += gnu(version='10')
stage0 += generic_build(
url=
'http://search.cpan.org/CPAN/authors/id/Y/YA/YANICK/Parallel-ForkManager-1.19.tar.gz',
prefix='/usr/local/parallel-forkmanager',
build=['perl Makefile.PL', 'make install'],
install=['mv * /usr/local/parallel-forkmanager/'])
stage0 += environment(
variables=add_binary('/usr/local/parallel-forkmanager'))
stage0 += generic_build(
url=
'ftp://ftp.ebi.ac.uk/pub/software/clustalw2/2.1/clustalw-2.1-linux-x86_64-libcppstatic.tar.gz',
prefix='/usr/local/clustalw',
install=['mv clustalw2 /usr/local/clustalw/clustalw'])
stage0 += environment(variables=add_binary('/usr/local/clustalw'))
stage0 += generic_autotools(
url='ftp://emboss.open-bio.org/pub/EMBOSS/EMBOSS-6.6.0.tar.gz',
prefix='/usr/local/emboss',
)
stage0 += environment(variables=from_prefix('/usr/local/emboss'))
stage0 += generic_autotools(
url=
'https://www.tbi.univie.ac.at/RNA/download/sourcecode/2_4_x/ViennaRNA-2.4.17.tar.gz',
prefix='/usr/local/viennarna')
stage0 += environment(variables=from_prefix('/usr/local/viennarna'))
stage0 += generic_build(
url='https://github.com/weizhongli/cdhit/archive/V4.8.1.tar.gz',
prefix='/usr/local/cdhit',
directory='cdhit-4.8.1',
build=['make'],
install=['mv * /usr/local/cdhit/'])
stage0 += environment(variables=add_binary('/usr/local/cdhit'))
stage0 += generic_build(
repository='https://github.com/ambarishbiswas/CRISPRDetect_2.2.git',
commit='0f8249f',
prefix='/usr/local/crisprdetect',
install=['mv * /usr/local/crisprdetect/'])
stage0 += environment(variables=add_binary('/usr/local/crisprdetect'))
return stage0
def build(container_format='singularity',
os_release='ubuntu',
os_version='20.04',
cuda_version='11.0.3'):
config.set_container_format(container_format)
# image = f'{os_release}:{os_version}'
image = f'nvcr.io/nvidia/cuda:{cuda_version}-devel-{os_release}{os_version}'
stage0 = Stage(name='stage0')
stage0 += baseimage(image=image, _bootstrap='docker')
stage0 += environment(variables={
'LC_ALL': 'en_AU.UTF-8',
'LANGUAGE': 'en_AU.UTF-8',
})
stage0 += label(metadata={
'maintainer': 'Luhan Cheng',
'email': '*****@*****.**'
})
stage0 += shell(commands=[
'rm -f /bin/sh && ln -s /bin/bash /bin/sh',
'rm -f /usr/bin/sh && ln -s /usr/bin/bash /usr/bin/sh',
'/bin/bash',
])
stage0 += packages(apt=[
'wget', 'git', 'software-properties-common', 'build-essential',
'locales', 'zlib1g-dev'
])
stage0 += shell(commands=['locale-gen en_AU.UTF-8'])
stage0 += packages(apt=[
'freeglut3-dev', 'build-essential', 'libx11-dev', 'libxmu-dev',
'libxi-dev', 'libglu1-mesa', 'libglu1-mesa-dev', 'mesa-utils',
'libgl1-mesa-glx'
])
stage0 += environment(variables=from_prefix('/usr/local/cuda'))
stage0 += comment('Installing vglrun and TurboVNC')
stage0 += packages(apt=[
'ubuntu-desktop', 'vim', 'mesa-utils', 'python3-pip', 'python3-pyqt5',
'pyqt5-dev', 'python3-tk'
])
stage0 += shell(commands=[
'wget https://swift.rc.nectar.org.au/v1/AUTH_810/CVL-Singularity-External-Files/turbovnc_2.2.5_amd64.deb && dpkg -i turbovnc_2.2.5_amd64.deb && rm turbovnc_2.2.5_amd64.deb',
'wget https://swift.rc.nectar.org.au/v1/AUTH_810/CVL-Singularity-External-Files/virtualgl_2.6.4_amd64.deb && dpkg -i virtualgl_2.6.4_amd64.deb && rm virtualgl_2.6.4_amd64.deb',
'apt update', 'apt -y upgrade'
])
stage0 += packages(apt=[
'make', 'libopenmpi-dev', 'python3-tk', 'libfftw3-dev', 'libhdf5-dev',
'libtiff-dev', 'libjpeg-dev', 'libsqlite3-dev', 'openjdk-8-jdk'
])
stage0 += environment(
variables={
'LD_LIBRARY_PATH':
"$LD_LIBRARY_PATH:/usr/lib/x86_64-linux-gnu/hdf5/serial",
})
prefix = '/usr/local/scipion'
stage0 += shell(commands=[
'python3 -m pip install --user scipion-installer',
f'python3 -m scipioninstaller {prefix} -j 4'
])
stage0 += environment(variables=from_prefix(prefix))
return stage0
def build(container_format='singularity',
os_release='ubuntu',
os_version='20.04',
cuda_version='11.0'):
config.set_container_format(container_format)
image = f'nvcr.io/nvidia/cuda:{cuda_version}-devel-{os_release}{os_version}'
stage0 = Stage(name='stage0')
stage0 += baseimage(image=image, _bootstrap='docker')
stage0 += environment(variables={
'LC_ALL': 'en_AU.UTF-8',
'LANGUAGE': 'en_AU.UTF-8',
})
stage0 += label(metadata={
'maintainer': 'Luhan Cheng',
'email': '*****@*****.**'
})
stage0 += shell(commands=[
'rm -f /bin/sh && ln -s /bin/bash /bin/sh',
'rm -f /usr/bin/sh && ln -s /usr/bin/bash /usr/bin/sh',
'/bin/bash',
])
stage0 += environment(variables=from_prefix('/usr/local/cuda'))
stage0 += packages(apt=[
'wget', 'git', 'software-properties-common', 'build-essential',
'locales', 'zlib1g-dev'
])
stage0 += shell(commands=['locale-gen en_AU.UTF-8'])
stage0 += comment('Installing vglrun and TurboVNC')
stage0 += packages(apt=[
'ubuntu-desktop', 'vim', 'mesa-utils', 'python3-pip', 'python3-pyqt5',
'pyqt5-dev', 'python3-tk'
])
stage0 += shell(commands=[
'wget https://swift.rc.nectar.org.au/v1/AUTH_810/CVL-Singularity-External-Files/turbovnc_2.2.5_amd64.deb && dpkg -i turbovnc_2.2.5_amd64.deb && rm turbovnc_2.2.5_amd64.deb',
'wget https://swift.rc.nectar.org.au/v1/AUTH_810/CVL-Singularity-External-Files/virtualgl_2.6.4_amd64.deb && dpkg -i virtualgl_2.6.4_amd64.deb && rm virtualgl_2.6.4_amd64.deb',
'apt update', 'apt -y upgrade'
])
stage0 += comment('Installing pre-requisites')
stage0 += primitives.copy(
src="./ccp4-7.1.014-shelx-arpwarp-linux64.tar.gz",
dest="/opt/ccp4-7.1.014-shelx-arpwarp-linux64.tar.gz")
stage0 += shell(commands=[
'cd /opt && tar -xf ccp4-7.1.014-shelx-arpwarp-linux64.tar.gz && rm ccp4-7.1.014-shelx-arpwarp-linux64.tar.gz',
'touch $HOME/.agree2ccp4v6',
'cd ccp4-7.1',
'./BINARY.setup',
])
stage0 += environment(variables=add_binary('/opt/ccp4-7.1/bin'))
stage0 += comment('Installing CCP-EM')
stage0 += primitives.copy(src="./ccpem-1.5.0-linux-x86_64.tar.gz",
dest="/opt/ccpem-1.5.0-linux-x86_64.tar.gz")
stage0 += primitives.copy(src="./input.txt", dest="/opt/input.txt")
stage0 += shell(commands=[
'touch $HOME/.agree2ccpemv1',
'cd /opt && tar -xf ccpem-1.5.0-linux-x86_64.tar.gz && rm ccpem-1.5.0-linux-x86_64.tar.gz',
'cd ccpem-1.5.0', './install_ccpem.sh',
'cat /opt/input.txt | bash install_modeller.sh'
])
return stage0