Build HEAD of v2.10 branch, enabling metatensor #5
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| CONDA_BUILD_SYSROOT: | ||
| - /opt/MacOSX10.13.sdk # [osx and x86_64] | ||
| - /opt/MacOSX11.0.sdk # [osx and arm64] |
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@@ -18,6 +18,10 @@ export CXXFLAGS="${CXXFLAGS//-O2/-O3}" | |
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| # libraries are explicitly listed here due to --disable-libsearch | ||
| export LIBS="-lboost_serialization -lfftw3 -lgsl -lgslcblas -llapack -lblas -lz $LIBS" | ||
| export LIBS="-lmetatensor_torch -lmetatensor -ltorch -lc10 -ltorch_cpu $LIBS" | ||
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There was a problem hiding this comment. @Luthaf any specific reason for removing libraries here (boost, fftw3, gslm etc)? I suspect they won't be linked There was a problem hiding this comment. I did not remove anything, I added another line below. The full set of libraries will be There was a problem hiding this comment. Sorry I didn't read correctly the script, it's fine as you did |
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| # libtorch puts some headers in a non-standard place | ||
| export CPPFLAGS="-I$PREFIX/include/torch/csrc/api/include $CPPFLAGS" | ||
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| # enable MPI | ||
| export CXX=mpic++ | ||
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@@ -26,8 +30,15 @@ export CXX=mpic++ | |
| # --disable-libsearch forces to link only explicitely requested libraries | ||
| # --disable-static-patch avoid tests that are only required for static patches | ||
| # --disable-static-archive makes package smaller | ||
| ./configure --prefix=$PREFIX \ | ||
| --disable-python \ | ||
| --disable-libsearch \ | ||
| --disable-static-patch \ | ||
| --disable-static-archive \ | ||
| --enable-modules=all \ | ||
| --enable-boost_serialization \ | ||
| --enable-metatensor \ | ||
| --enable-libtorch | ||
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| make -j3 | ||
| make install | ||
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| mpi: | ||
| - mpich | ||
| - openmpi |
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| #! /usr/bin/env bash | ||
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| cd python | ||
| make pip | ||
| export plumed_default_kernel=$PREFIX/lib/libplumedKernel$SHLIB_EXT | ||
| #export plumed_disable_rtld_deepbind=yes | ||
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| $PYTHON -m pip install . --no-deps -vv | ||
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| python: | ||
| - 3.8 | ||
| - 3.9 | ||
| - 3.10 | ||
| - 3.11 | ||
| - 3.12 |
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| {% set name = "py-plumed" %} | ||
| {% set version = "2.10" %} | ||
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There was a problem hiding this comment. Is there a standard way to make sure the date is baked in the version in some way? What I am thinking about is if a few weeks we release 2.10 it should override this one. Or shall we just increase the build: number below? There was a problem hiding this comment. If you look below, the actual version ends up being There was a problem hiding this comment. Ok, I changed this to have the version be This means that when 2.10 is released, it will be used instead of this one, since conda is following PEP440: https://peps.python.org/pep-0440/ |
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| {% set git_rev = "b0ffcb55ad8cc3c71ec5c30a1bd46f68dd33bceb" %} | ||
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| package: | ||
| name: {{ name|lower }} | ||
| version: {{ version }}.git.{{ git_rev }} | ||
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| source: | ||
| # url: https://github.com/plumed/plumed2/archive/v{{ version }}.tar.gz | ||
| # sha256: 612d2387416b5f82dd8545709921440370e144fd46cef633654cf0ee43bac5f8 | ||
| git_url: https://github.com/plumed/plumed2.git | ||
| git_rev: {{ git_rev }} | ||
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| build: | ||
| number: 0 | ||
| skip: True # [win or py2k] | ||
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| requirements: | ||
| build: | ||
| - {{ compiler('c') }} | ||
| - make | ||
| host: | ||
| - python | ||
| - pip | ||
| - cython | ||
| run: | ||
| - plumed | ||
| - python | ||
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| test: | ||
| imports: | ||
| - plumed | ||
| commands: | ||
| - python -c "import plumed; p=plumed.Plumed(); print(p)" | ||
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| about: | ||
| home: http://www.plumed.org/ | ||
| license: LGPL-3.0 | ||
| license_family: GPL | ||
| license_file: COPYING.LESSER | ||
| summary: 'Python wrappers for plumed library' | ||
| description: | | ||
| PLUMED is an open source library for free energy calculations in | ||
| molecular systems which works together with some of the most | ||
| popular molecular dynamics engines. | ||
| doc_url: https://www.plumed.org/doc | ||
| dev_url: https://github.com/plumed/plumed2 | ||
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| extra: | ||
| recipe-maintainers: | ||
| - GiovanniBussi | ||
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Useful trick (
-m), so that we have them in a single place, thanks!There was a problem hiding this comment.
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Yes! And this is intentionally not in the repository root, to prevent it from being picked on local builds: https://docs.conda.io/projects/conda-build/en/latest/resources/variants.html#conda-build-variant-config-files