ncomps = mol.sub_load_gamess_log_basis_set(bs_lines, lineno + i)
end
rescue
- puts $!.to_s
- puts $!.backtrace.inspect
+ $stderr.write($!.to_s + "\n")
+ $stderr.write($!.backtrace.inspect + "\n")
end
last_i = j
else
mol.sub_load_gamess_log_mo_coefficients(mo_lines, lineno + i, ncomps)
end
rescue
- puts $!.to_s
- puts $!.backtrace.inspect
+ $stderr.write($!.to_s + "\n")
+ $stderr.write($!.backtrace.inspect + "\n")
end
last_i = j
elsif line =~ /NSERCH: *([0-9]+)/
lineno += last_i + 1
end
end
+ print("% ")
true
}
mol.sub_load_molden(fp)
fp.close
rescue => e
- print(e.message + "\n")
- print(e.backtrace.inspect + "\n")
+ $stderr.write("#{e.message}\n")
+ $stderr.write("#{e.backtrace.inspect}\n")
end
end
elsif n == -1
$stderr.write("#{e.message}\n")
$stderr.write("#{e.backtrace.inspect}\n")
end
+ print("% ")
true
}
:action=>lambda { |it|
flag = (it[:value] != 0)
set_attr("psi4conda_folder", :enabled=>flag)
- set_attr("select_path", :enabled=>flag)
+ set_attr("select_folder", :enabled=>flag)
set_attr("ncpus", :enabled=>flag)
}),
-1, -1, -1,
# ------
- item(:text, :title=>" Folder"),
+ item(:text, :title=>" Psi4 Folder"),
item(:textfield, :width=>300, :tag=>"psi4conda_folder"),
-1, -1,
# ------
-1,
- item(:button, :title=>"Select Path...", :tag=>"select_path", :action=>:select_psi4_folder),
+ item(:button, :title=>"Select Folder...", :tag=>"select_folder", :action=>:select_psi4_folder),
-1, -1,
# item(:button, :title=>"Optional Scripts...", :action=>:set_optional_scripts),
# ------
#set_attr("secondary_basis", :enabled=>(values["use_secondary_basis"] == 1))
set_attr("dfttype", :enabled=>(values["dft"] == 1))
set_attr("psi4conda_folder", :enabled=>(values["execute_local"] == 1))
+ set_attr("select_folder", :enabled=>(values["execute_local"] == 1))
set_attr("ncpus", :enabled=>(values["execute_local"] == 1))
#nbos.each { |nao|
# set_attr(nao, :enabled=>(values["include_nbo"] == 1))