Dear List:
a couple of days ago I've founded a code written by Anthony Costa which
implements the calculation of the hessian of certain structure. He makes
his code available though bitbucket
(https://bitbucket.org/numericalsolutions/lammps-hessian/overview) but I
don't know how to add it to my local copy of LAMMPS. Could anyone please
give some tips (a web page, a forum, etc.) to add this code to my LAMMPS
copy?
Thanks in advance.
Max Ramirez
Department of Physics
Science Faculty
University of Chile
Dear Max,
You should create a directory, called something like HESSIAN or USER-HESSIAN, within your lammps src/ directory and then drop those four files inside.
Then run "make yes-HESSIAN" or "make yes-USER-HESSIAN" as appropriate from within the src/ directory before you issue your normal build command.
Cheers,
Niall
You will also need to add user-hessian to src/Makefile to
do that.
Steve
Dear List:
a couple of days ago I've founded a code written by Anthony Costa which
implements the calculation of the hessian of certain structure. He makes
his code available though bitbucket
(https://bitbucket.org/numericalsolutions/lammps-hessian/overview) but I
don't know how to add it to my local copy of LAMMPS. Could anyone please
give some tips (a web page, a forum, etc.) to add this code to my LAMMPS
copy?
first point of contact would be the author of the code. many
repositories on bitbucket also have an option to submit a
help/support/issue request.
axel.
Dear List:
a couple of days ago I've founded a code written by Anthony Costa which
implements the calculation of the hessian of certain structure. He makes
his code available though bitbucket
(https://bitbucket.org/numericalsolutions/lammps-hessian/overview) but I
don't know how to add it to my local copy of LAMMPS. Could anyone please
give some tips (a web page, a forum, etc.) to add this code to my LAMMPS
copy?
first point of contact would be the author of the code.
I already contacted him, and unfortunately he does not have time.
Dear List:
a couple of days ago I've founded a code written by Anthony Costa which
implements the calculation of the hessian of certain structure. He makes
his code available though bitbucket
(https://bitbucket.org/numericalsolutions/lammps-hessian/overview) but I
don't know how to add it to my local copy of LAMMPS. Could anyone please
give some tips (a web page, a forum, etc.) to add this code to my LAMMPS
copy?
first point of contact would be the author of the code.
I already contacted him, and unfortunately he does not have time.
well, i guess then you'll be (mostly) on your own.
please have a look at the LAMMPS documentation, specifically:
http://lammps.sandia.gov/doc/Section_modify.html
which explains how to add new code to LAMMPS. whether that works or
not depends a lot on whether the code in question is compatible with
the current LAMMPS version or depends on APIs and/or modifications
that only exist in older versions of LAMMPS. again, that is something
the original author can answer best.
please note that this is not really a LAMMPS issue. the LAMMPS
community and developers are very open to contributed code and the
design of LAMMPS makes adding contributed code easy (and provide some
minimal maintenance to at least keep it compilable) when some rather
minimal requirements are met. but this is dependent on the code
actually being contributed and integrated into the distribution.
axel.
I assumed from what Niall said that this HESSIAN add-on
is simply one (or more) new fixes, computes, etc.
If so, you should be able to just put the files in the src
dir and re-compile LAMMPS. That assumes the files
are compatible with the current version of LAMMPS.
Steve