bin/genincar in vasputils-0.0.11 vs bin/genincar in vasputils-0.0.12
- old
+ new
@@ -19,21 +19,21 @@
#elements = ARGV
encut = ARGV[0].to_i
if encut == 0
- puts "ENCUT must be indicated as an argument."
- exit
+ puts "ENCUT must be indicated as an argument."
+ exit
end
setting = VaspUtils::Setting.new
items = setting["incar_default"]
#potcar = VaspUtils::Potcar.parse["ENMAX"] * 1.3
#items["ENCUT"] = VaspUtils::Potcar.parse["ENMAX"] * 1.3
items["ENCUT"] = encut
VaspUtils::Incar.dump(items, STDOUT)
-# setting['potcar_dir'],
-# setting['element_potcar']
+# setting['potcar_dir'],
+# setting['element_potcar']
#)
#vpc.dump(elements, STDOUT)