OpenKIM seeks help to address KIM API incompatibility on Apple macOS


Due to a bug in gfortran, it is not possible to install the KIM API on
Apple macOS. We describe a workaround in the KIM API installation
documentation, but this only works for 32 bits. We would like to find a
more general solution that will work for both 32 bit and 64 bit architectures
and allow the KIM API to be installed via Homebrew. If you are interested
in helping, please read the details below and get in touch with us. We
could use the help!

The underlying technology for macOS is known as the Darwin operating system.
This system uses the LLVM compiler infrastructure and clang (C and C++) compiler front ends to LLVM as the official development tools for macOS.

The KIM API requires a Fortran compiler, but unfortunately clang does not
contain one. Luckily, the GCC (gcc, g++, gfortran, etc.) compiler suite can
be used as front-end compilers with LLVM. The Homebrew package management
system for macOS makes it easy to get GCC compilers and a host of other
software installed on your macOS system. Currently, essentially all Homebrew
packages are installed as pre-compiled binaries ("bottles"). The OpenKIM
project would like to make the KIM API and OpenKIM Models available as
precompiled binaries on macOS through the Homebrew system.

However, there is a problem. The gfortran compiler front-end has an
incompatibility with the LLVM ld linker that shows up when building shared
libraries from Fortran code that is interoperable with C code. This means that
the KIM API and OpenKIM Models cannot be successfully built on macOS using the
GCC suite. (We have a work-around, but it forces us to compile for a 32 bit
architecture, which is not a viable long-term solution.) This problem is known
to exist for multiple versions of gfortran and multiple versions of macOS. See
below for example code and compilation instructions that manifest the problem.

We have reported (in 2014:
the issue to the gfortran development community, but a solution does not seem
to be forthcoming. In considering all the options, we have decided that the
best solution (that we have a reasonable chance of making work ourselves) is to
find a way to edit the assembly code and/or the object (.o) files generated by
gfortran to make them work with the LLVM ld linker. On macOS .o files are
stored in "Mach-O" format. So, this would probably involve finding, or
creating, an appropriate Mach-O file editor and figuring out how to
appropriately edit the object files for the KIM API and OpenKIM Models to make
them work correctly with the LLVM ld linker.

We are looking for someone who has (or is willing to develop) the expertise
necessary in this area to help us create such a solution. If you are
interested, know someone who might be interested, or have any ideas for how to
go about creating a solution to this problem, we would like to hear from you.
Please send a message to <[email protected]> with your thoughts.

Below is a minimal example that generates the issue and some sample output from
the compiler and linker showing the problem.

Hi, is it possible to install KIM API on linux 64 bits?



Yes, it works with no problem on linux in both 64 and 32 bit.