def __init__(self, path=None):
"""
Construct a CASM ProjectSettings representation.
Args:
path: path to CASM project (Default=None, uses project containing current directory).
"""
if project_path(path) is None:
if path is None:
raise Exception("No CASM project found using " + os.getcwd())
else:
raise Exception("No CASM project found using " + path)
self.path = project_path(path)
dir = DirectoryStructure(self.path)
self.data = json.load(open(dir.project_settings()))
d = self.data["cluster_expansions"][self.data["default_clex"]]
self._default_clex = ClexDescription(d["name"], d["property"], d["calctype"], d["ref"], d["bset"], d["eci"])
self._clex = [
ClexDescription(d[1]["name"], d[1]["property"], d[1]["calctype"], d[1]["ref"], d[1]["bset"], d[1]["eci"])
for d in self.data["cluster_expansions"].iteritems()
]
d = self.data["cluster_expansions"].get("formation_energy", None)
self._formation_energy_clex = None
if d is not None:
self._formation_energy_clex = ClexDescription(
d["name"], d["property"], d["calctype"], d["ref"], d["bset"], d["eci"]
)
def __init__(self, path=None):
"""
Construct a CASM ProjectSettings representation.
Args:
path: path to CASM project (Default=None, uses project containing current directory).
"""
if project_path(path) is None:
if path is None:
raise Exception("No CASM project found using " + os.getcwd())
else:
raise Exception("No CASM project found using " + path)
self.path = project_path(path)
dir = DirectoryStructure(self.path)
self.data = json.load(open(dir.project_settings()))
d = self.data["cluster_expansions"][self.data["default_clex"]]
self._default_clex = ClexDescription(d["name"], d["property"],
d["calctype"], d["ref"],
d["bset"], d["eci"])
self._clex = [
ClexDescription(d[1]["name"], d[1]["property"], d[1]["calctype"],
d[1]["ref"], d[1]["bset"], d[1]["eci"])
for d in self.data["cluster_expansions"].iteritems()
]
d = self.data["cluster_expansions"].get("formation_energy", None)
self._formation_energy_clex = None
if d is not None:
self._formation_energy_clex = ClexDescription(
d["name"], d["property"], d["calctype"], d["ref"], d["bset"],
d["eci"])
def __init__(self, path=None, casm_exe=None, verbose=True):
"""
Construct a CASM Project representation.
Arguments
----------
path: str, optional, default=None
Path to project root directory. Default=None uses project containing
current working directory
casm_exe: str, optional, default=None
CASM executable to use for command line interface. Default
uses $CASM if it exists in the environment, else "casm".
verbose: bool, optional, default=True
How much to print to stdout
"""
# will hold a ctypes.c_void_p when loading CASM project into memory
self._ptr = None
# will keep a casm.API instance
self._api = None
# set path to this CASM project
if project_path(path) is None:
if path is None:
raise Exception("No CASM project found using " + os.getcwd())
else:
raise Exception("No CASM project found using " + path)
# set executable name
if casm_exe is None:
if "CASM" in os.environ:
casm_exe = os.environ["CASM"]
else:
casm_exe = "casm"
self.path = project_path(path)
self.__refresh()
self.casm_exe = casm_exe
self.verbose = verbose
self.all_composition_axes = {}
if os.path.exists(self.dir.composition_axes()):
with open(self.dir.composition_axes(), 'r') as f:
data = json.load(f)
if "standard_axes" in data:
for key, val in data["standard_axes"].iteritems():
self.all_composition_axes[key] = CompositionAxes(
key, val)
if "custom_axes" in data:
for key, val in data["custom_axes"].iteritems():
self.all_composition_axes[key] = CompositionAxes(
key, val)
self.composition_axes = self.all_composition_axes[
data["current_axes"]]
def __init__(self, path=None, casm_exe=None, verbose=True):
"""
Construct a CASM Project representation.
Arguments
----------
path: str, optional, default=None
Path to project root directory. Default=None uses project containing
current working directory
casm_exe: str, optional, default=None
CASM executable to use for command line interface. Default
uses $CASM if it exists in the environment, else "casm".
verbose: bool, optional, default=True
How much to print to stdout
"""
# will hold a ctypes.c_void_p when loading CASM project into memory
self._ptr = None
# will keep a casm.API instance
self._api = None
# set path to this CASM project
if project_path(path) is None:
if path is None:
raise Exception("No CASM project found using " + os.getcwd())
else:
raise Exception("No CASM project found using " + path)
# set executable name
if casm_exe is None:
if "CASM" in os.environ:
casm_exe = os.environ["CASM"]
else:
casm_exe = "casm"
self.path = project_path(path)
self.__refresh()
self.casm_exe = casm_exe
self.verbose = verbose
def __init__(self, path=None, casm_exe=None, verbose=True):
"""
Construct a CASM Project representation.
Arguments
----------
path: str, optional, default=None
Path to project root directory. Default=None uses project containing
current working directory
casm_exe: str, optional, default=None
CASM executable to use for command line interface. Default
uses $CASM if it exists in the environment, else "casm".
verbose: bool, optional, default=True
How much to print to stdout
"""
# will hold a ctypes.c_void_p when loading CASM project into memory
self._ptr = None
# will keep a casm.API instance
self._api = None
# set path to this CASM project
if project_path(path) is None:
if path is None:
raise Exception("No CASM project found using " + os.getcwd())
else:
raise Exception("No CASM project found using " + path)
# set executable name
if casm_exe is None:
if "CASM" in os.environ:
casm_exe = os.environ["CASM"]
else:
casm_exe = "casm"
self.path = project_path(path)
self.__refresh()
self.casm_exe = casm_exe
self.verbose = verbose
def __init__(self, path=None):
"""
Construct a CASM Project DirectoryStructure representation.
Args:
path: path to CASM project (Default=None, uses project containing current directory).
"""
if project_path(path) is None:
if path is None:
raise Exception("No CASM project found using " + os.getcwd())
else:
raise Exception("No CASM project found using " + path)
self.path = project_path(path)
self.__casm_dir = ".casm"
self.__bset_dir = "basis_sets"
self.__calc_dir = "training_data"
self.__set_dir = "settings"
self.__sym_dir = "symmetry"
self.__clex_dir = "cluster_expansions"
def __init__(self, path=None):
"""
Construct a CASM Project DirectoryStructure representation.
Args:
path: path to CASM project (Default=None, uses project containing current directory).
"""
if project_path(path) is None:
if path is None:
raise Exception("No CASM project found using " + os.getcwd())
else:
raise Exception("No CASM project found using " + path)
self.path = project_path(path)
self.__casm_dir = ".casm"
self.__bset_dir = "basis_sets"
self.__calc_dir = "training_data"
self.__set_dir = "settings"
self.__sym_dir = "symmetry"
self.__clex_dir = "cluster_expansions"