46 lines
2.1 KiB
Python
Executable File
46 lines
2.1 KiB
Python
Executable File
#!/usr/bin/env modbuild
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# Open-source PyMOL, compiled from the GitHub source tarball into a uv venv
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# (careless-style uv route; conda unreachable from Ra). Default pbuild::prep
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# downloads + sha-verifies + unpacks both urls from files/config.yaml.
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# GLEW/libpng/freetype/GL headers must exist as system RPMs on the build host;
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# msgpack/MMTF, libxml2 (COLLADA) and VMD plugins (libnetcdf) are disabled
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# because those libs are not on Ra.
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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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# ~/.cache/uv hits the home disk quota; shared cache reuses wheels across MX builds
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export UV_CACHE_DIR="/opt/psi/MX/.uv-cache"
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# keep the standalone CPython inside PREFIX so venv symlinks never point at a home cache
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export UV_PYTHON_INSTALL_DIR="$PREFIX/python"
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"$UV" venv --python 3.12 "$PREFIX/venv" || std::die 42 "uv venv failed - is uv at \$UV?"
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# stage glm where setup.py's PREFIX_PATH lookup expects it: <prefix>/include/glm
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mkdir -p "$SRC_DIR/deps/include"
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cp -r "$SRC_DIR/glm-1.0.1/glm" "$SRC_DIR/deps/include/" || \
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std::die 42 "glm staging failed - glm tarball missing from SRC_DIR?"
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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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# force the gcc module's compilers; uv's standalone CPython records clang in sysconfig
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export CC=gcc CXX=g++
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export PREFIX_PATH="$SRC_DIR/deps"
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# -C k=v reaches setup.py as `build_ext --k=v` (_custom_build/backend.py).
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# no-vmd-plugins=no is deliberate: upstream dest is vmd_plugins, so `no` disables them.
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"$UV" pip install --python "$PREFIX/venv/bin/python" \
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-C use-msgpackc=no -C no-libxml=yes -C no-vmd-plugins=no \
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"$SRC_DIR" || \
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std::die 42 "pymol build failed - check system devel RPMs (glew, libpng, freetype, mesa-libGL)"
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# Qt GUI; without it pymol falls back to CLI-only
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"$UV" pip install --python "$PREFIX/venv/bin/python" PyQt5 || \
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std::die 42 "PyQt5 install failed"
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[[ -x "$PREFIX/venv/bin/pymol" ]] || std::die 42 "pymol launcher missing from venv"
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}
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