34 lines
1.3 KiB
Python
Executable File
34 lines
1.3 KiB
Python
Executable File
#!/usr/bin/env modbuild
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# qFit (multiconformer model building), uv route from the sha-pinned GitHub
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# tarball. Three upstream traps handled here:
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# - use_scm_version needs git metadata the tarball lacks -> SETUPTOOLS_SCM_PRETEND_VERSION
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# - numpy pinned <1.22 -> newest CPython with wheels is 3.10
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# - MIQP solvers (cvxopt, cplex) are only in environment.yml, not
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# install_requires -> pip them explicitly or qfit dies at runtime
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pbuild::configure() {
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# modbuild's shell strips ~/.local/bin from PATH; override with UV=/path/to/uv if needed
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UV="${UV:-$HOME/.local/bin/uv}"
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export UV_CACHE_DIR="/opt/psi/MX/.uv-cache"
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export UV_PYTHON_INSTALL_DIR="$PREFIX/python"
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"$UV" venv --python 3.10 "$PREFIX/venv" || std::die 42 "uv venv failed - is uv at \$UV?"
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}
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pbuild::compile() {
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:
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}
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pbuild::install() {
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UV="${UV:-$HOME/.local/bin/uv}"
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export UV_CACHE_DIR="/opt/psi/MX/.uv-cache"
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export CC=gcc
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export SETUPTOOLS_SCM_PRETEND_VERSION="${V_PKG}"
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# cplex is the IBM Community Edition pip wheel (problem-size limited);
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# full CPLEX needs an academic license, see README
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"$UV" pip install --python "$PREFIX/venv/bin/python" \
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cvxopt cplex "$SRC_DIR" || \
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std::die 42 "qfit install failed - check build log above"
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[[ -x "$PREFIX/venv/bin/qfit_protein" ]] || std::die 42 "qfit_protein missing from venv"
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}
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