I wasn't aware of a pymdgx, but I'll take a look at this. mdgx.h is tied
to the API, but it looks like the more immediate problem may be linked to
the way it continues to use gcc rather than icc. This smells more like an
issue with one of the Makefiles.
On Mon, Dec 12, 2016 at 2:55 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Using current GIT master (3e7cad1d67407ab152e5faa072984f6750855a86)
> with Intel 17.0.0 compilers.
>
> Failure:
>
> ```
> building 'mdgx.mdgx' extension
> gcc -pthread -fno-strict-aliasing -g -O2 -DNDEBUG -g -fwrapv -O3 -Wall
> -Wstrict-prototypes -fPIC
> -I/uufs/chpc.utah.edu/common/home/u0827715/Amber/GIT/amber-
> lonepeak/include
> -I/uufs/chpc.utah.edu/common/home/u0827715/Amber/GIT/amber-
> lonepeak/miniconda/include/python2.7
> -c mdgx/mdgx.c -o build/temp.linux-x86_64-2.7/mdgx/mdgx.o -O0 -ggdb
> mdgx/mdgx.c:461:18: fatal error: mdgx.h: No such file or directory
> #include "mdgx.h"
> ```
>
> So mdgx.h is not found, and also it's using gcc instead of icc.
>
> -Dan
>
> --
> -------------------------
> Daniel R. Roe
> Laboratory of Computational Biology
> National Institutes of Health, NHLBI
> 5635 Fishers Ln, Rm T900
> Rockville MD, 20852
> https://www.lobos.nih.gov/lcb
>
> _______________________________________________
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> AMBER-Developers.ambermd.org
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>
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Received on Mon Dec 12 2016 - 12:00:05 PST
