[CP2K-user] [CP2K:13403] Re: Getting cp2k to work with ASE

[Hasan Al-Mahayni]

Hi Travis and thanks for the answer,

I opened the module file it looks like this :

help([==[

Description
===========
CP2K is a freely available (GPL) program, written in Fortran 95, to perform
atomistic and molecular
simulations of solid state, liquid, molecular and biological systems. It
provides a general framework for different
methods such as e.g. density functional theory (DFT) using a mixed Gaussian
and plane waves approach (GPW), and
classical pair and many-body potentials.


More information
================
- Homepage: http://www.cp2k.org/
<https://l.facebook.com/l.php?u=http%3A%2F%2Fwww.cp2k.org%2F%3Ffbclid%3DIwAR0d4upjKF1WZ9slYpOAYk_KBpqyroUcCe7YLAUzVxdjMVYzAU8anhKVPZE&h=AT0GUT6aehbPgUR-5-QwLA7DrBuWcrTfOtHPLZwC7p08Y052jY55yyXfKx1Ro4Ga-Cv9VfjL4BQJ7zauxh2Eg5uns14FcSqiuDCmUDUKVUNGqbxCaHhL-8fxnBYLp1F7L-ZZpFrDgbI>
]==])

whatis([==[Description: CP2K is a freely available (GPL) program, written
in Fortran 95, to perform atomistic and molecular
simulations of solid state, liquid, molecular and biological systems. It
provides a general framework for different
methods such as e.g. density functional theory (DFT) using a mixed Gaussian
and plane waves approach (GPW), and
classical pair and many-body potentials. ]==])
whatis([==[Homepage: http://www.cp2k.org/]==
<https://l.facebook.com/l.php?u=http%3A%2F%2Fwww.cp2k.org%2F]%3D%3D%3Ffbclid%3DIwAR3nXiDRuGLphcFPtw_kp2n1Q1LjDcurV3OnJ_OwlnjRQQlYnwGueIFhFUc&h=AT0GUT6aehbPgUR-5-QwLA7DrBuWcrTfOtHPLZwC7p08Y052jY55yyXfKx1Ro4Ga-Cv9VfjL4BQJ7zauxh2Eg5uns14FcSqiuDCmUDUKVUNGqbxCaHhL-8fxnBYLp1F7L-ZZpFrDgbI>
])

local root = "/cvmfs/
soft.computecanada.ca/easybuild/software/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1
<http://soft.computecanada.ca/easybuild/software/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1?fbclid=IwAR2mdxEnwJKR_KG9FB0iQBHiW7hjbPt0fEyQMA8Xr3cIAtRy3PohZtjXob4>
"

conflict("cp2k")

depends_on("imkl/2018.3.222")

prepend_path("PATH", pathJoin(root, "bin"))
setenv("EBROOTCP2K", root)
setenv("EBVERSIONCP2K", "4.1")
setenv("EBDEVELCP2K", pathJoin(root,
"easybuild/avx512-MPI-intel2018.3-openmpi3.1-cp2k-4.1-easybuild-devel"))

setenv("CP2K_DATA_DIR", "/cvmfs/
soft.computecanada.ca/easybuild/software/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1/data
<http://soft.computecanada.ca/easybuild/software/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1/data?fbclid=IwAR0fNuB94-WIqsbRQ0YVJlTsv2H16PbtUX0_WI0ZxfsYszq8lReJMbNjr5o>
")
-- Built with EasyBuild version 3.7.0


Is the path to the executable ("local root') :
 /cvmfs/
soft.computecanada.ca/easybuild/software/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1
<http://soft.computecanada.ca/easybuild/software/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1?fbclid=IwAR22HKRmt7FIqYTe-97CuLSMVe6eG7gkiPqu7t-uqNiiS-_ux6-Ig_FVo4s>
 ?

Because i tried that, and it did not work...

On Tue, May 26, 2020 at 4:24 PM Travis <polla... at gmail.com> wrote:

> Hi,
>
> This looks like you're giving a path to a module file, not the cp2k
> executable. If you open that module file in a text editor it should tell
> you the actual path to the executable.
>
> -T
>
> --
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> .
>
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