Exemplo n.º 1
0
import os
import time
import unittest
from unittest import SkipTest
import filecmp
from filecmp import dircmp
import MAST
from MAST.ingredients.checker.vaspchecker import VaspChecker
import shutil
import pymatgen
import numpy as np
from MAST.utility import MASTError
from MAST.utility import dirutil
from MAST.utility import MASTFile
testname = "workflow_test"
testdir = dirutil.get_test_dir(testname)
import subprocess
from MAST.test.workflow_test import workflow_setup


class TestWorkflows(unittest.TestCase):
    """Test Workflows
    """
    def setUp(self):
        return

    def tearDown(self):
        testlist = list()
        testlist.append("simple_optimization.inp")
        for testname in testlist:
            shortname = testname.split(".")[0]
Exemplo n.º 2
0
import shutil
import pymatgen
import numpy as np
from MAST.utility import MASTError
from MAST.utility import dirutil
from MAST.utility import MASTFile

testname = "checker_test_vasp"
# oldcontrol = os.getenv("MAST_CONTROL")
# oldrecipe = os.getenv("MAST_RECIPE_PATH")
# oldscratch = os.getenv("MAST_SCRATCH")
# print "Old directories:"
# print oldcontrol
# print oldrecipe
# print oldscratch
testdir = dirutil.get_test_dir(testname)


class TestVaspChecker(unittest.TestCase):
    """Test Vasp Checker
    """

    def setUp(self):
        os.chdir(testdir)
        if not os.path.exists("childdir"):
            os.mkdir("childdir")
        shutil.copy("files/metadata.txt", "childdir")

    def tearDown(self):
        for fname in [
            "POSCAR",