58 lines
1.8 KiB
Plaintext
Executable File
58 lines
1.8 KiB
Plaintext
Executable File
#!/usr/bin/env modbuild
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pbuild::add_to_group 'MX'
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pbuild::prep() {
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:
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}
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pbuild::configure() {
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#BUILD CONDA ENV with miniconda installation:
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#
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#MINICONDA INSTALL
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mkdir "$PREFIX/miniconda"
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wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh -O "$PREFIX/miniconda/miniconda.sh"
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bash "$PREFIX/miniconda/miniconda.sh" -b -u -p "$PREFIX/miniconda/"
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#FOR DEBUGGING AND CHECKING MINICONDA INSTALLATION
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"$PREFIX/miniconda/condabin/conda" config --show
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#CREATE ENV , make sure to source the "correct" conda.sh
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"$PREFIX/miniconda/condabin/conda" env create --name "alphafold_$V" -f "$BUILDBLOCK_DIR/environment.yml"
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source "$PREFIX/miniconda/etc/profile.d/conda.sh"
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conda activate "alphafold_$V"
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pip3 install --upgrade --no-cache-dir jax==0.3.25 jaxlib==0.3.25+cuda11.cudnn805 -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html
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conda deactivate
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}
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pbuild::compile() {
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ALPHAFOLD_HOME="$PREFIX/alphafold"
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#local BRANCH
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if [[ "${#V_RELEASE}" -eq 7 ]]; then
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#Release looks like a git hash
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BRANCH="${V_RELEASE}"
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else
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#choose the given version(e.g. a tag) as branch or choose main
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#BRANCH="v${V_PKG}"
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BRANCH="main"
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fi
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git clone --depth=1 -b "$BRANCH" https://github.com/deepmind/alphafold.git "$ALPHAFOLD_HOME" || return $?
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if ! [ -f "$ALPHAFOLD_HOME/alphafold/common/stereo_chemical_props.txt" ]; then
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curl -fLsS -o "$ALPHAFOLD_HOME/alphafold/common/stereo_chemical_props.txt" \
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https://git.scicore.unibas.ch/schwede/openstructure/-/raw/7102c63615b64735c4941278d92b554ec94415f8/modules/mol/alg/src/stereo_chemical_props.txt
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fi
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}
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pbuild::install() {
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cp -r "$BUILDBLOCK_DIR/bin" "$PREFIX/"
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sed -i "s/ALPHAFOLD_VERSION/$V/g" "$PREFIX/bin/"*
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}
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