33 lines
1.6 KiB
Plaintext
33 lines
1.6 KiB
Plaintext
#%Module1.0
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module-whatis "Olex2 - small-molecule structure solution, refinement and analysis: GUI (olex2) and console (olex2c)"
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module-url "https://www.olexsys.org/olex2"
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module-license "BSD - https://www.olexsys.org/olex2/docs/getting-started/installing-olex2/open-source/"
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module-maintainer "MX Data <jiaxin.duan@psi.ch>"
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module-help "
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Olex2 is a free, open-source (BSD) package for determining, visualising and
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analysing small-molecule crystal structures (solution, refinement with
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olex2.refine/ShelXL, reports), built on cctbx/smtbx.
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This module installs the official OlexSys Linux x86_64 distribution 1:1 and
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puts two launchers on PATH:
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olex2 the wxWidgets GUI (needs an X display; uses software OpenGL
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by default, export LIBGL_ALWAYS_SOFTWARE=0 to override)
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olex2c the console / headless Olex2 - same engine, same commands
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(reap, refine, solve, ...), no GUI, scriptable in batch jobs.
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Both set LD_LIBRARY_PATH/PYTHONHOME for the bundled CPython 3.8 and cctbx
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and never run the vendor auto-updater (shared read-only install).
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Per-user data (DataDir) lives in ~/.olex2. The vendor Python API (olx, olex
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modules) is only available from inside olex2/olex2c, not as a system python.
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"
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# Install root (= Olex2 BaseDir): sample_data, sysroot, version.txt live here.
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# Our own name on purpose - OLEX2_DIR is a vendor variable that re-targets
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# the auto-updater, so it must stay unset.
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setenv OLEX2_ROOT $PREFIX
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# Launchers only: the raw binaries, the vendor 'start' script (auto-updater)
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# and the private python live under $PREFIX root and stay off PATH.
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prepend-path PATH $PREFIX/bin
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