def test_abicomp(self):
"""Testing abicomp"""
env = self.get_env()
cif_paths = abidata.cif_files("al.cif", "gan.cif", "gan2.cif")
r = env.run(self.script, "structure", cif_paths[0], cif_paths[1], cif_paths[2], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
r = env.run(self.script, "structure", cif_paths[0], cif_paths[1], cif_paths[2], self.loglevel, self.verbose,
"--group", expect_stderr=self.expect_stderr)
r = env.run(self.script, "spg", cif_paths[0], cif_paths[1], cif_paths[2], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
r = env.run(self.script, "mp_structure", cif_paths[0], cif_paths[1], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
dirpath = os.path.join(abidata.dirpath, "refs", "si_ebands")
args = [os.path.join(dirpath, p) for p in ("si_nscf_GSR.nc", "si_scf_WFK.nc")]
r = env.run(self.script, "ebands", args[0], args[1], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
args = [os.path.join(dirpath, p) for p in ("si_scf_GSR.nc", "si_scf_WFK.nc")]
r = env.run(self.script, "edos", args[0], args[1], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
dirpath = os.path.join(abidata.dirpath, "refs", "znse_phonons")
args = [os.path.join(dirpath, p) for p in ("ZnSe_hex_886.out_PHBST.nc", "ZnSe_hex_886.out_PHBST.nc")]
r = env.run(self.script, "phbands", args[0], args[1], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
#dirpath = os.path.join(abidata.dirpath, "refs", "znse_phonons")
args = abidata.ref_files("ZnSe_hex_886.out_PHDOS.nc", "trf2_5.out_PHDOS.nc")
r = env.run(self.script, "phdos", args[0], args[1], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
#r = env.run(self.script, "attr", "energy", args[0], args[1], self.loglevel, self.verbose,
# expect_stderr=self.expect_stderr)
paths = [p.filepath for p in abidata.pseudos("14si.pspnc", "B.psp8", "Al.GGA_PBE-JTH.xml")]
r = env.run(self.script, "pseudos", paths[0], paths[1], paths[2], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
test_dir = os.path.join(os.path.dirname(__file__), "..", 'test_files')
args = [
os.path.join(abidata.dirpath, "refs", "znse_phonons","ZnSe_hex_qpt_DDB"),
os.path.join(test_dir, "AlAs_444_nobecs_DDB"),
]
r = env.run(self.script, "ddb", args[0], args[1], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
args = abidata.ref_files("si_g0w0ppm_nband10_SIGRES.nc",
"si_g0w0ppm_nband20_SIGRES.nc",
"si_g0w0ppm_nband30_SIGRES.nc")
r = env.run(self.script, "sigres", args[0], args[1], args[2], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
args = abidata.ref_files("si_444_MDF.nc", "si_666_MDF.nc", "si_888_MDF.nc")
r = env.run(self.script, "mdf", args[0], args[1], args[2], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
def test_abicomp(self):
"""Testing abicomp"""
env = self.get_env()
cif_paths = abidata.cif_files("al.cif", "gan.cif", "gan2.cif")
r = env.run(self.script, "structure", cif_paths[0], cif_paths[1], cif_paths[2], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
r = env.run(self.script, "structure", cif_paths[0], cif_paths[1], cif_paths[2], self.loglevel, self.verbose,
"--group", expect_stderr=self.expect_stderr)
r = env.run(self.script, "spg", cif_paths[0], cif_paths[1], cif_paths[2], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
r = env.run(self.script, "mp_structure", cif_paths[0], cif_paths[1], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
dirpath = os.path.join(abidata.dirpath, "refs", "si_ebands")
args = [os.path.join(dirpath, p) for p in ("si_nscf_GSR.nc", "si_scf_WFK.nc")]
r = env.run(self.script, "ebands", args[0], args[1], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
args = [os.path.join(dirpath, p) for p in ("si_scf_GSR.nc", "si_scf_WFK.nc")]
r = env.run(self.script, "edos", args[0], args[1], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
dirpath = os.path.join(abidata.dirpath, "refs", "znse_phonons")
args = [os.path.join(dirpath, p) for p in ("ZnSe_hex_886.out_PHBST.nc", "ZnSe_hex_886.out_PHBST.nc")]
r = env.run(self.script, "phbands", args[0], args[1], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
#dirpath = os.path.join(abidata.dirpath, "refs", "znse_phonons")
args = abidata.ref_files("ZnSe_hex_886.out_PHDOS.nc", "trf2_5.out_PHDOS.nc")
r = env.run(self.script, "phdos", args[0], args[1], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
#r = env.run(self.script, "attr", "energy", args[0], args[1], self.loglevel, self.verbose,
# expect_stderr=self.expect_stderr)
paths = [p.filepath for p in abidata.pseudos("14si.pspnc", "B.psp8", "Al.GGA_PBE-JTH.xml")]
r = env.run(self.script, "pseudos", paths[0], paths[1], paths[2], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
test_dir = os.path.join(os.path.dirname(__file__), "..", 'test_files')
args = [
os.path.join(abidata.dirpath, "refs", "znse_phonons","ZnSe_hex_qpt_DDB"),
os.path.join(test_dir, "AlAs_444_nobecs_DDB"),
]
r = env.run(self.script, "ddb", args[0], args[1], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
args = abidata.ref_files("si_g0w0ppm_nband10_SIGRES.nc",
"si_g0w0ppm_nband20_SIGRES.nc",
"si_g0w0ppm_nband30_SIGRES.nc")
r = env.run(self.script, "sigres", args[0], args[1], args[2], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
args = abidata.ref_files("si_444_MDF.nc", "si_666_MDF.nc", "si_888_MDF.nc")
r = env.run(self.script, "mdf", args[0], args[1], args[2], self.loglevel, self.verbose,
expect_stderr=self.expect_stderr)
def test_htmldiff(self):
"""Testing HtmlDiff."""
filepaths = abidata.cif_files("si.cif", "al.cif", "gan.cif")
diff = HtmlDiff(filepaths)
# patch _launch_browser
def _launch_browser(*args, **kwargs): return "patched"
diff._launch_browser = _launch_browser
assert diff.open_browser() == "patched"
# This requires pygmentize package.
retcode = diff.open_browser(diffmode="pygmentize")
def test_htmldiff(self):
"""Testing HtmlDiff."""
filepaths = abidata.cif_files("si.cif", "al.cif", "gan.cif")
diff = HtmlDiff(filepaths)
# patch _launch_browser
def _launch_browser(*args, **kwargs): return "patched"
diff._launch_browser = _launch_browser
assert diff.open_browser() == "patched"
# This requires pygmentize package.
retcode = diff.open_browser(diffmode="pygmentize")