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")