@@ -0,0 +1,544 @@
+__author__ = 'zhideng'%0A%0Aimport subprocess%0Aimport json%0Afrom monty.os import cd%0A%0Adef run_nwchem(dir_name):%0A    with cd(dir_name):%0A        cpu_time = 0%0A        for name in %5B%22H2%22,%22N2%22,%22H3N1%22%5D:%0A            subprocess.call(%5B%22nwchem%22, %22%25s.nw%22 %25 name, %22%3E%22, %22%25s.nwout%22%5D)%0A            yield%0A            f = open(%22%25s.nwout%22 %25 name)%0A            lastline = f.readlines()%5B-1%5D%0A            output = %22 %22.join(lastline.split())%0A            cpu_time += float(output.split()%5B3%5D%5B:-1%5D)%0A        with open(%22job_info.json%22,%22w%22) as jf:%0A            json.dump(cpu_time,jf)%0A

add nwchem runner and record cost