potfit / potfit

potfit force-matching code
https://www.potfit.net
GNU General Public License v2.0
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Regarding installation issue #111

Open 1997sankha opened 6 months ago

1997sankha commented 6 months ago

while I trying to configure potfit it shows error ./waf configure -i pair -m apot --enable-stress Setting top to : /home/dell/potfit Setting out to : /home/dell/potfit/build Checking for 'icc' (C compiler) : not found Checking for 'clang' (C compiler) : /usr/bin/clang Checking for header mkl_vml.h : not found Checking for program 'pkg-config' : /usr/bin/pkg-config Checking for 'lapack' : yes Checking for 'lapacke' : yes Checking for header lapacke.h : yes Compiling LAPACK test binary : Failed The configuration failed (complete log in /home/dell/potfit/build/config.log)

how to resolve

dschopf commented 6 months ago

Can you please attach the log file mentioned in the error message? /home/dell/potfit/build/config.log

1997sankha commented 6 months ago

Sir, below is the attached config.log file.

On Thu, 18 Apr 2024 at 21:44, Daniel Schopf @.***> wrote:

Can you please attach the log file mentioned in the error message? /home/dell/potfit/build/config.log

— Reply to this email directly, view it on GitHub https://github.com/potfit/potfit/issues/111#issuecomment-2064404103, or unsubscribe https://github.com/notifications/unsubscribe-auth/BADWXCVM2IOX5RYWP2YYZATY57WNPAVCNFSM6AAAAABGMWFVECVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDANRUGQYDIMJQGM . You are receiving this because you authored the thread.Message ID: @.***>

dschopf commented 6 months ago

I am sorry but I cannot see where this is attached. Not sure if it works for sending emails. Could you please attach it directly from the Github web interface?

1997sankha commented 6 months ago

This is the attached file config.log

dschopf commented 6 months ago

@1997sankha could you please provide the potfit version you are using? There have been significant improvements w.r.t. MKL/Lapack in the latest development version. Could you check if you can reproduce this with this branch here: https://github.com/potfit/potfit/tree/mkl_update