Switch to conda-forge

conda/recipe/build.sh → conda/plumed/build.sh

 #!/bin/bash
 
-env | sort
-
-# GB: install xdrfile library
-if true; then
-    wget http://ftp.gromacs.org/pub/contrib/xdrfile-1.1.4.tar.gz
-    tar xzf xdrfile-1.1.4.tar.gz
-    cd xdrfile-1.1.4
-    ./configure --prefix=$PREFIX --enable-shared
-    make
-    make install
-    cd ../
-fi
-
-# TODO: install docs?
-
-# python wrapper is installed with pip
-# we temporarily use internal lapack/blas (should probably be fixed)
-# STATIC_LIBS is required on Linux for the following reason:
+if [[ $(uname) == "Linux" ]]; then
+# STATIC_LIBS is a PLUMED specific option and is required on Linux for the following reason:
 # When using env modules the dependent libraries can be found through the
 # LD_LIBRARY_PATH or encoded configuring with -rpath.
 # Conda does not use LD_LIBRARY_PATH and it is thus necessary to suggest where libraries are.
-
-if test -n "$MACOSX_DEPLOYMENT_TARGET" ; then
-  opt=""
-else
-  opt=STATIC_LIBS=-Wl,-rpath-link,$PREFIX/lib
+  export STATIC_LIBS=-Wl,-rpath-link,$PREFIX/lib
 fi
 
+# we also store path so that software linking libplumedWrapper.a knows where libplumedKernel can be found.
 export CPPFLAGS="-D__PLUMED_DEFAULT_KERNEL=$PREFIX/lib/libplumedKernel$SHLIB_EXT $CPPFLAGS"
 
-./configure --prefix=$PREFIX --enable-shared --disable-python --disable-external-lapack --disable-external-blas $opt
+# libraries are explicitly listed here due to --disable-libsearch
+export LIBS="-lgsl -lgslcblas -llapack -lblas -lxdrfile -lz $LIBS"
+
+# python is disabled since it should be provided as a separate package
+# --disable-libsearch forces to link only explicitely requested libraries
+# --disable-static-patch avoid tests that are only required for static patches
+./configure --prefix=$PREFIX --disable-python --disable-libsearch --disable-static-patch
 
-make -j4
+make -j${CPU_COUNT}
 make install
 

conda/recipe/meta.yaml → conda/plumed/meta.yaml

@@ -11,33 +11,45 @@ source:
 build:
   number: 0
   skip: True  # [win]
+# Most programs should link libplumedWrapper.a so that libplumedKernel.so will be loaded
+# with dlopen. There is no need for pinning thus.
+# Programs linking libplumed.so should pin to min_pin='x.x', max_pin='x'.
+# Programs linking libplumedKernel.so should pin to min_pin='x.x.x'. max_pin='x.x.x'.
 
 requirements:
   build:
     - {{ compiler('c') }}
     - {{ compiler('cxx') }}
+# xxd is provided by package vim and used during build
+    - vim  # [linux]
   host:
+    - gsl
+    - libblas
+    - liblapack
+    - xdrfile
     - zlib
-# cannot link gsl on MacOS
-    - gsl # [linux]
-  run:
-    - zlib
-    - gsl # [linux]
 
 test:
-  # TODO. In principle these could be the official regtests.
   commands:
     - plumed info --root
-    - plumed info --version
     - plumed info --long-version
+    - plumed-patch -h
+    - plumed config has external_blas external_lapack gsl xdrfile zlib
     - $PREFIX/lib/plumed/plumed-runtime -h
+    - test -f $PREFIX/lib/libplumed.a
+    - test -f $PREFIX/lib/libplumed$SHLIB_EXT
+    - test -f $PREFIX/lib/libplumedWrapper.a
+    - test -f $PREFIX/lib/libplumedKernel$SHLIB_EXT
+    - conda inspect linkages -p $PREFIX $PKG_NAME
+    - conda inspect objects -p $PREFIX $PKG_NAME  # [osx]
 
 about:
   home: http://www.plumed.org/
-  license: LGPL
+  license: LGPL-3.0
+  license_family: LGPL
   license_file: COPYING.LESSER
   summary: 'Free energy calculations in molecular systems'
-  description: >
+  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.

conda/py-plumed/build.sh

 #!/bin/bash
 
-env | sort
-
 cd python
 make pip
 export plumed_default_kernel=$PREFIX/lib/libplumedKernel$SHLIB_EXT
-$PYTHON -m pip install .
+$PYTHON -m pip install . --no-deps -vv
 

conda/py-plumed/meta.yaml

@@ -26,16 +26,16 @@ requirements:
 test:
   requires:
     - plumed
-  # TODO. In principle these could be the official regtests.
   commands:
     - python -c "import plumed; p=plumed.Plumed(); print(p)"
 
 about:
   home: http://www.plumed.org/
-  license: LGPL
+  license: LGPL-3.0
+  license_family: GPL
   license_file: COPYING.LESSER
   summary: 'Python wrappers for plumed library'
-  description: >
+  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.

conda/run-conda-build.sh

@@ -23,8 +23,10 @@ conda update -q conda
 conda info -a
 conda install conda-build conda-verify anaconda-client
 
-conda-build recipe
-conda-build py-plumed
+export CPU_COUNT=4
+
+conda-build -c conda-forge plumed
+conda-build -c conda-forge py-plumed
 
 ls -l $CONDA_HOME/conda-bld/
 ls -l $CONDA_HOME/conda-bld/$TRAVIS_OS_NAME-64