Add Package: bigdft-suite

recipes/bigdft/LICENSE

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+Please refer to the licenses of each individual component:
+
+licenses/atlab.copying
+licenses/bigdft.copying
+licenses/chess.copying
+licenses/futile.copying
+licenses/GaIN.copying
+licenses/libabinit.copying
+licenses/psolver.copying
+licenses/pybigdft.copying
+licenses/spred.copying
+

recipes/bigdft/activate.sh

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+source backup_conda.sh
+source bigdftvars.sh
+

recipes/bigdft/backup_variables.py

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+"""
+Generate scripts that backup the environment variables which are
+set by bigdftvars.sh
+
+Usage:
+    python backup_variables.py /path/to/bigdftvars.sh
+"""
+from sys import argv
+from os.path import join, dirname
+
+if __name__ == "__main__":
+    var_file = argv[1]
+
+    # Get a list of variables that are set, and their current values
+    variables = []
+    with open(var_file) as ifile:
+        for line in ifile:
+            exp, _ = line.split("=")
+            variables.append(exp.split()[1])
+
+    # Write a script that stores those values when sourced
+    backup_file = join(dirname(var_file), "backup_conda.sh")
+    with open(backup_file, "w") as ofile:
+        for var in variables:
+            ofile.write("export " + var + "_CONDA=$" + var + "\n")
+
+    # Write a script that restores those values
+    restore_file = join(dirname(var_file), "restore_conda.sh")
+    with open(restore_file, "w") as ofile:
+        for var in variables:
+            ofile.write("export " + var + "=$" + var + "_CONDA\n")
+            ofile.write("unset " + var + "_CONDA\n")

recipes/bigdft/build.sh

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+# Files
+cp $RECIPE_DIR/conda.rc .
+
+# Build
+export JHBUILD_RUN_AS_ROOT="please do it"
+mkdir build
+cd build
+python ../Installer.py -y autogen
+python ../Installer.py -y build -f ../conda.rc
+
+# Environment variables
+python $RECIPE_DIR/backup_variables.py $PREFIX/bin/bigdftvars.sh
+cat $PREFIX/bin/*conda.sh
+
+# Activate script
+mkdir -p "${PREFIX}/etc/conda/activate.d"
+cp "${RECIPE_DIR}/activate.sh" "${PREFIX}/etc/conda/activate.d/${PKG_NAME}_activate.sh"
+mkdir -p "${PREFIX}/etc/conda/deactivate.d"
+cp "${RECIPE_DIR}/deactivate.sh" "${PREFIX}/etc/conda/deactivate.d/${PKG_NAME}_deactivate.sh"
+
+# Remove Extra Files
+rm -r $PREFIX/_jhbuild
+rm $PREFIX/lib/libabinit.a
+rm $PREFIX/lib/libatlab-1.a
+rm $PREFIX/lib/libbigdft-1.a
+rm $PREFIX/lib/libCheSS-1.a
+rm $PREFIX/lib/libdicts.a
+rm $PREFIX/lib/libfutile-1.a
+rm $PREFIX/lib/libGaIn.a
+rm $PREFIX/lib/liborbs.a
+rm $PREFIX/lib/libPSolver-1.a

recipes/bigdft/conda.rc

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+#This is the configuration file for the BigDFT installer
+#This is a python script which is executed by the build suite 
+
+#List the module the this rcfile will build
+modules = ['bigdft']
+skip = ["spglib", "PyYAML", "libyaml", "ntpoly", "libxc"]
+
+from os import environ
+prefix = environ["PREFIX"]
+
+def env_configuration():
+    '''
+    Species the configure line for various autotools packages.
+    '''
+    from sys import platform
+    from os import environ
+    from os.path import join
+    env = {}
+    env["FC"] = "mpifort"
+    env["CC"] = environ["CC_FOR_BUILD"]
+    env["CXX"] = environ["CXX_FOR_BUILD"]
+    env["CFLAGS"] = "-O2 -DCONDA " + environ["CFLAGS"] + " -ldl"
+    env["CPPFLAGS"] = environ["CPPFLAGS"]
+    env["CPPFLAGS"] += " -I" + join(prefix, "include", "futile")
+    env["FCFLAGS"] = "-O2 -fopenmp -fallow-argument-mismatch "
+    env["FCFLAGS"] += environ["FORTRANFLAGS"] + " -ldl"
+    env["--with-ext-linalg"] = "-llapack -lblas"
+    env["--with-yaml-path"] = prefix
+    return " ".join(['"' + x + '=' + y + '"' for x, y in env.items()]) + \
+           " --enable-dynamic-libraries"
+
+#here follow the configuration instructions for the modules built
+autogenargs = env_configuration()

recipes/bigdft/conda_build_config.yaml

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+mpi:
+  - openmpi
+  - mpich
+
+channel_targets:
+  - conda-forge bigdft_dev
+

recipes/bigdft/deactivate.sh

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+source $BIGDFT_ROOT/restore_conda.sh