bin/checkvasp in vasputils-0.0.9 vs bin/checkvasp in vasputils-0.0.10
- old
+ new
@@ -4,18 +4,19 @@
# Show state of vasp geometry optimization calculations.
#require "vasputils/calcseries.rb"
require "rubygems"
gem "vasputils"
+require "vasputils.rb"
-require "vasputils/vaspgeomopt.rb"
-require "vasputils/vaspdir.rb"
+#require "vasputils/vaspgeomopt.rb"
+#require "vasputils/vaspdir.rb"
require "pp"
#require "optparse"
LONGEST_STATE = :terminated.size
-KLASSES = [VaspDir, VaspGeomOpt]
+KLASSES = [VaspUtils::VaspDir, VaspUtils::VaspGeometryOptimizer]
dirs = ARGV
dirs = Dir.glob("*").sort if ARGV.empty?
def guess(dir)
@@ -40,11 +41,11 @@
end
printf "%-11s ", klass_name
case klass_name
- when "VaspDir"
+ when "VaspUtils::VaspDir"
calc = klass.new(dir)
printf "%-10s ", calc.state
#pp calc.outcar
printf "%5s ", ""
begin
@@ -53,10 +54,10 @@
outcar[:totens][-1], outcar[:ionic_steps], outcar[:electronic_steps]
rescue
printf "%8s %3s (%3s) ", " "*8, " "*3, " "*3
end
- when "VaspGeomOpt"
+ when "VaspUtils::VaspGeometryOptimizer"
calc = klass.new(dir)
printf "%-10s ", calc.state
ld = calc.latest_dir
printf "%5s ", ld.dir.sub(/.*try/, "try")