def run_atomdb(executable, lot, atom_numbers, options, directory="."): old_directory = os.getcwd() if not os.path.isdir(directory): os.makedirs(directory) os.chdir(directory) log.set_verbose(options.verbose) program = Gaussian(executable, options) dirnames = make_inputs(program, lot, atom_numbers, options.max_ion) run_jobs(program, dirnames) select_ground_states(program, options.max_ion) make_density_profiles( program, options.lebedev, options.rlow*angstrom, options.rhigh*angstrom, options.num_steps, atom_numbers, options.max_ion, options.do_work, options.do_random, ) os.chdir(old_directory)
def __init__(self, filename, options): log.set_verbose(options.verbose) log.begin("Loading Electronic structure") self.wavefn = load_wavefunction(filename) self.wavefn.log() log.end() self.options = options outdir = "%s.hipart" % self.wavefn.prefix if options.do_output: self.output = Output(outdir, self.wavefn.molecule.numbers) else: self.output = Output() if options.do_work: workdir = os.path.join(outdir, "work") else: workdir = None self.work = Work(workdir, do_clean=options.do_clean)
def run_atomdb(executable, lot, atom_numbers, options, directory="."): old_directory = os.getcwd() if not os.path.isdir(directory): os.makedirs(directory) os.chdir(directory) log.set_verbose(options.verbose) program = Gaussian(executable, options) dirnames = make_inputs(program, lot, atom_numbers, options.max_ion) run_jobs(program, dirnames) select_ground_states(program, options.max_ion) make_density_profiles( program, options.lebedev, options.rlow * angstrom, options.rhigh * angstrom, options.num_steps, atom_numbers, options.max_ion, options.do_work, options.do_random, ) os.chdir(old_directory)