On the release version 2.3.2 it is possible to use a parameter file like this (example took from the manual of v2.01):
And then run with /path/to/gcp 1.xyz -l file.
However, when I try to compile from the main branch:
meson setup _build
meson compile -C _build
meson configure _build --prefix=/path/to/install
meson install -C _build
and then run /path/to/install/bin/mctc-gcp 1.xyz -l file, it either crashes:
reading /home/username/.gcppar.
ERROR STOP Nbf setup gone wrong
Error termination. Backtrace:
#0 0x7b6e3c428e16 in ???
#1 0x7b6e3c429aa1 in ???
#2 0x7b6e3c42b178 in ???
#3 0x7b6e3c9a482f in __gcp_MOD_gcp_call
at ../src/gcp.f90:257
#4 0x5687b57aa2f4 in MAIN__
at ../app/main.f90:71
#5 0x5687b57a932e in main
at ../app/main.f90:19
or gives nonsense results:
reading /home/username/.gcppar.
level sv basis: SV (Ahlrichs)
Nbf 524256
Atoms 48
Parameters:
sigma 0.2000
eta 0.4000
alpha 0.8000
beta 0.9000
element parameters sv
elem emiss nbas elem emiss nbas elem emiss nbas
h 0.00000 0 he 0.00000 *** li 0.00000 ***
be 0.00000 *** b 0.00000 *** c 0.00000 ***
n 0.00000 *** o 0.00000 *** f 0.00000 0
ne 0.00000 0 na 0.00000 *** mg 0.00000 ***
al 0.00000 *** si 0.00000 *** p 0.00000 ***
s 0.00000 *** cl 0.00000 *** ar 0.00000 ***
k 0.00000 *** ca 0.00000 *** sc 0.00000 537
ti ******** 0 v 0.00000 *** cr 0.00000 ***
mn 0.00000 *** fe 0.00000 *** co 0.00000 ***
ni 0.00000 *** cu 0.00000 *** zn 0.00000 ***
ga 0.00000 *** ge 0.00000 *** as 0.00000 ***
se 0.00000 *** br 0.00000 *** kr 0.00000 ***
... (omitted)
** gCP correction **
Egcp: 0.0000000000 / (a.u.) || 0.0000 / (kcal/mol)
I also tried the gcp executable in _build/old but no luck.
gfortran 12.4.0, meson 1.7.0, ninja 1.12.1, ubuntu 25.04.
On the release version 2.3.2 it is possible to use a parameter file like this (example took from the manual of v2.01):
And then run with
/path/to/gcp 1.xyz -l file.However, when I try to compile from the main branch:
and then run
/path/to/install/bin/mctc-gcp 1.xyz -l file, it either crashes:or gives nonsense results:
I also tried the gcp executable in
_build/oldbut no luck.gfortran 12.4.0, meson 1.7.0, ninja 1.12.1, ubuntu 25.04.