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Changes to src/install.sh to allow installation under Mac OSX 

In phagen_scf.f, subroutine atom_sub: changed dimensions of r_hs, rho0_hs to be assumed size arrays
This commit is contained in:
Kevin Dunseath 2019-11-27 16:03:49 +01:00
parent 4a5f6f1161
commit 1e67616733
2 changed files with 291 additions and 288 deletions
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8
src/install.sh
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@ -69,7 +69,8 @@ error_exit () {
printf " for more informations.\n"
printf " Below is an excerpt of the last 10 lines:\n"
printf "\n"
tail -v -n 10 "${LOGFILE}"
# tail -v -n 10 "${LOGFILE}"
tail -n 10 "${LOGFILE}"
# uninstall if needed
pip uninstall -y msspec
@ -252,7 +253,8 @@ check_dependencies () {
gcc_ver_min=7
log_message "Checking if gfortran >= $gcc_ver_min is installed..."
command -V gfortran || return 1
gcc_ver=$(gcc -dumpversion)
# gcc_ver=$(gcc -dumpversion)
gcc_ver=$(echo $(gcc -dumpversion)| cut -d. -f1)
echo "You have gfortran version $gcc_ver installed"
test $gcc_ver -ge $gcc_ver_min || return 1
log_message "Ok\n"
@ -278,7 +280,7 @@ check_dependencies () {
# we need virtualenv
log_message "Checking if virtualenv is installed..."
command -V virtualenv || return 1
#command -V virtualenv || return 1
log_message "Ok\n"
}

3
src/msspec/phagen/fortran/phagen_scf.f
View File

@ -2352,7 +2352,8 @@ c dgc contains large component radial functions
c common /deux/ dvn(251), dvf(251), d(251), dc(251), dgc(251,30)
c passc and rho0 contain 4*pi*r^2*rho(r)
c
dimension r(mp),r_hs(441),rho0_hs(441)
cKMD dimension r(mp),r_hs(441),rho0_hs(441)
dimension r(mp),r_hs(*),rho0_hs(*)
C
dimension dum1(mp), dum2(mp)
dimension vcoul(mp), rho0(mp), enp(ms)