Commit 91817328 authored by Lauri Himanen's avatar Lauri Himanen
Browse files

Cleaned up the Encyclopedia types and docstrings.

parent 279eec30
Pipeline #70067 passed with stages
in 15 minutes and 47 seconds
......@@ -8,7 +8,7 @@ class WyckoffVariables(MSection):
a_flask=dict(skip_none=True),
a_elastic=dict(type=InnerDoc),
description="""
Contains the variables associated with this set.
Contains the variables associated with a Wyckoff set.
"""
)
x = Quantity(
......@@ -66,7 +66,8 @@ class Material(MSection):
a_flask=dict(skip_none=True),
a_elastic=dict(type=InnerDoc),
description="""
Section for storing the data that links this entry into a specific material.
Section for storing the data that links an Encyclopedia entry into a
specific material.
"""
)
......@@ -278,7 +279,7 @@ class Method(MSection):
"""
)
method_type = Quantity(
type=MEnum("DFT", "DFT+U", "GW", "unavailable"),
type=MEnum("DFT", "GW", "unavailable", DFTU="DFT+U", ),
description="""
Generic name for the used methodology.
"""
......@@ -400,7 +401,8 @@ class BandGap(MSection):
a_flask=dict(skip_none=True),
a_elastic=dict(type=InnerDoc),
description="""
Stores an entire band structure.
Stores information related to a band gap that has bee identified within
the band structure.
"""
)
value = Quantity(
......@@ -453,7 +455,7 @@ class BandSegment(MSection):
a_flask=dict(skip_none=True),
a_elastic=dict(type=InnerDoc),
description="""
Represents a continuous path segment starting from a specific k point
Represents a continuous path segment starting from a specific k-point
and ending in another.
"""
)
......@@ -542,7 +544,7 @@ class ElectronicDOS(MSection):
a_flask=dict(skip_none=True),
a_elastic=dict(type=InnerDoc),
description="""
Store the electronic density of states (DOS).
Stores the electronic density of states (DOS).
"""
)
fermi_level = Quantity(
......@@ -577,7 +579,8 @@ class Properties(MSection):
a_flask=dict(skip_none=True),
a_elastic=dict(type=InnerDoc),
description="""
Section for storing Encyclopedia-specific properties.
Section for storing all calculation-specific physical quantities that
are used by the NOMAD Encyclopedia.
"""
)
atomic_density = Quantity(
......@@ -607,9 +610,11 @@ class Properties(MSection):
class Encyclopedia(MSection):
m_def = Section(
name="encyclopedia",
a_flask=dict(skip_none=True),
a_elastic=dict(type=InnerDoc)
a_elastic=dict(type=InnerDoc),
description="""
Section for storing all information that is used by the NOMAD Encyclopedia.
"""
)
mainfile_uri = Quantity(
type=str,
......
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......@@ -160,7 +160,7 @@ def one_d() -> LocalBackend:
@pytest.fixture(scope='session')
def bands_unpolarized_gap_indirect() -> LocalBackend:
parser_name = "parsers/vasp"
filepath = "tests/data/normalizers/band_structure/unpolarized_gap/vasprun.xml.bands"
filepath = "tests/data/normalizers/band_structure/unpolarized_gap/vasprun.xml.bands.xz"
backend = parse_file((parser_name, filepath))
backend = run_normalize(backend)
return backend
......@@ -169,7 +169,7 @@ def bands_unpolarized_gap_indirect() -> LocalBackend:
@pytest.fixture(scope='session')
def bands_polarized_no_gap() -> LocalBackend:
parser_name = "parsers/vasp"
filepath = "tests/data/normalizers/band_structure/polarized_no_gap/vasprun.xml.bands"
filepath = "tests/data/normalizers/band_structure/polarized_no_gap/vasprun.xml.bands.xz"
backend = parse_file((parser_name, filepath))
backend = run_normalize(backend)
return backend
......@@ -178,7 +178,7 @@ def bands_polarized_no_gap() -> LocalBackend:
@pytest.fixture(scope='session')
def bands_unpolarized_no_gap() -> LocalBackend:
parser_name = "parsers/vasp"
filepath = "tests/data/normalizers/band_structure/unpolarized_no_gap/vasprun.xml.bands"
filepath = "tests/data/normalizers/band_structure/unpolarized_no_gap/vasprun.xml.bands.xz"
backend = parse_file((parser_name, filepath))
backend = run_normalize(backend)
return backend
......@@ -187,7 +187,7 @@ def bands_unpolarized_no_gap() -> LocalBackend:
@pytest.fixture(scope='session')
def bands_polarized_gap_indirect() -> LocalBackend:
parser_name = "parsers/vasp"
filepath = "tests/data/normalizers/band_structure/polarized_gap/vasprun.xml.bands"
filepath = "tests/data/normalizers/band_structure/polarized_gap/vasprun.xml.bands.xz"
backend = parse_file((parser_name, filepath))
backend = run_normalize(backend)
return backend
......
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