class DojoInfo(AttrDict):
"""
Dictionary with metadata associated to the PseudoDojo table.
"""
# See https://github.com/Julian/jsonschema
JSON_SCHEMA = {
"$schema": "http://json-schema.org/schema#",
"type": "object",
"properties": {
"pp_type": {"type": "string", "enum": ["NC", "PAW"]},
"xc_name": {"type": "string", "enum": XcFunc.aliases()},
"authors": {"type": "array"},
"description": {"type": "string"},
"references": {"type": "array"},
"dojo_dir": {"type": "string"},
#"generation_date": {"type": "string", "format": "date"},
#"tags": {"type": "array", "items": {"type": "string", "enum": ["accuracy", "efficiency"]}},
#"relativity": {"type": "string", "enum": ["non-relativistic", "scalar-relativistic", "relativistic"]}
},
"required": ["pp_type", "xc_name", "authors", "description", "references", "dojo_dir",
#"generation_date", "tags", "relativity"
],
}
def __init__(self, *args, **kwargs):
super(DojoInfo, self).__init__(*args, **kwargs)
self["xc"] = XcFunc.from_name(self["xc_name"])
def validate_json_schema(self):
"""Validate DojoInfo with validictory."""
from jsonschema import validate
validate(self, self.JSON_SCHEMA)
@classmethod
def get_template_dict(cls):
"""Return a dictionary with the keys that must be filled by the user."""
return {k: str(v) for k, v in cls.JSON_SCHEMA["properties"].items()}
@property
def isnc(self):
"""True if norm-conserving pseudopotential."""
return self.pp_type == "NC"
@property
def ispaw(self):
"""True if PAW pseudopotential."""
return self.pp_type == "PAW"
def test_xcfunc_api(self):
"""Testing XcFunc API."""
# Aliases should be unique
assert len(XcFunc.aliases()) == len(set(XcFunc.aliases()))
# LDA-Teter
ixc_1 = XcFunc.from_abinit_ixc(1)
print(ixc_1)
assert ixc_1.type == "LDA"
assert ixc_1.name == "LDA_XC_TETER93"
assert ixc_1 == ixc_1
assert ixc_1 == "LDA_XC_TETER93"
assert ixc_1 != "PBE"
assert ixc_1.name not in XcFunc.aliases()
assert ixc_1 == XcFunc.from_name(ixc_1.name)
# LDA-PW (in aliases)
ixc_7 = XcFunc.from_abinit_ixc(7)
assert ixc_7.type == "LDA"
assert ixc_7.name == "PW"
assert ixc_7.name in XcFunc.aliases()
assert ixc_7.name == XcFunc.from_name(ixc_7.name)
assert ixc_7 != ixc_1
# GGA-PBE from ixc == 11 (in aliases)
ixc_11 = XcFunc.from_abinit_ixc(11)
assert ixc_11.type == "GGA" and ixc_11.name == "PBE"
assert ixc_11.name in XcFunc.aliases()
assert ixc_1 != ixc_11
# Test asxc
assert XcFunc.asxc(ixc_11) is ixc_11
assert XcFunc.asxc("PBE") == ixc_11
d = {ixc_11: ixc_11.name}
print(d)
assert "PBE" in d
assert ixc_11 in d
# Test if object can be serialized with Pickle.
self.serialize_with_pickle(ixc_11, test_eq=True)
# Test if object supports MSONable
# TODO
# print("in test", type(ixc_11.x), type(ixc_11.c), type(ixc_11.xc))
# ixc_11.x.as_dict()
# self.assertMSONable(ixc_11)
# GGA-PBE from ixc given in abinit-libxc mode
ixc_101130 = XcFunc.from_abinit_ixc(-101130)
assert ixc_101130.type == "GGA" and ixc_101130.name == "PBE"
assert ixc_101130 == ixc_11
# GGA-PBE built from name
gga_pbe = XcFunc.from_name("PBE")
assert gga_pbe.type == "GGA" and gga_pbe.name == "PBE"
assert ixc_11 == gga_pbe
# Use X from GGA and C from LDA!
unknown_xc = XcFunc.from_name("GGA_X_PBE+ LDA_C_PW")
assert unknown_xc not in XcFunc.aliases()
assert unknown_xc.type == "GGA+LDA"
assert unknown_xc.name == "GGA_X_PBE+LDA_C_PW"
gga_pbe = XcFunc.from_type_name("GGA", "GGA_X_PBE+GGA_C_PBE")
assert gga_pbe.type == "GGA" and gga_pbe.name == "PBE"
assert str(gga_pbe) == "PBE"
def test_xcfunc_api(self):
"""Testing XcFunc API."""
# Aliases should be unique
assert len(XcFunc.aliases()) == len(set(XcFunc.aliases()))
# LDA-Teter
ixc_1 = XcFunc.from_abinit_ixc(1)
print(ixc_1)
assert ixc_1.type == "LDA"
assert ixc_1.name == "LDA_XC_TETER93"
assert ixc_1 == ixc_1
assert ixc_1 == "LDA_XC_TETER93"
assert ixc_1 != "PBE"
assert ixc_1.name not in XcFunc.aliases()
assert ixc_1 == XcFunc.from_name(ixc_1.name)
# LDA-PW (in aliases)
ixc_7 = XcFunc.from_abinit_ixc(7)
assert ixc_7.type == "LDA"
assert ixc_7.name == "PW"
assert ixc_7.name in XcFunc.aliases()
assert ixc_7.name == XcFunc.from_name(ixc_7.name)
assert ixc_7 != ixc_1
# GGA-PBE from ixc == 11 (in aliases)
ixc_11 = XcFunc.from_abinit_ixc(11)
assert ixc_11.type == "GGA" and ixc_11.name == "PBE"
assert ixc_11.name in XcFunc.aliases()
assert ixc_1 != ixc_11
# Test asxc
assert XcFunc.asxc(ixc_11) is ixc_11
assert XcFunc.asxc("PBE") == ixc_11
d = {ixc_11: ixc_11.name}
print(d)
assert "PBE" in d
assert ixc_11 in d
# Test if object can be serialized with Pickle.
self.serialize_with_pickle(ixc_11, test_eq=True)
# Test if object supports MSONable
# TODO
#print("in test", type(ixc_11.x), type(ixc_11.c), type(ixc_11.xc))
#ixc_11.x.as_dict()
#self.assertMSONable(ixc_11)
# GGA-PBE from ixc given in abinit-libxc mode
ixc_101130 = XcFunc.from_abinit_ixc(-101130)
assert ixc_101130.type == "GGA" and ixc_101130.name == "PBE"
assert ixc_101130 == ixc_11
# GGA-PBE built from name
gga_pbe = XcFunc.from_name("PBE")
assert gga_pbe.type == "GGA" and gga_pbe.name == "PBE"
assert ixc_11 == gga_pbe
# Use X from GGA and C from LDA!
unknown_xc = XcFunc.from_name("GGA_X_PBE+ LDA_C_PW")
assert unknown_xc not in XcFunc.aliases()
assert unknown_xc.type == "GGA+LDA"
assert unknown_xc.name == "GGA_X_PBE+LDA_C_PW"
