def get_abinit_variables():
"""Returns the database with the description of the ABINIT variables."""
global __VARS_DATABASE
if __VARS_DATABASE is None:
pickle_file = os.path.join(os.getenv("HOME"), ".abinit", "abipy", "abinit_vars.pickle")
if os.path.exists(pickle_file):
#print("Reading from pickle")
with open(pickle_file, "rb") as fh:
__VARS_DATABASE = pickle.load(fh)
else:
# Make dir and file if not present.
if not os.path.exists(os.path.dirname(pickle_file)):
os.makedirs(os.path.dirname(pickle_file))
#print("Reading database from YAML file and generating pickle version. It may take a while...")
from abipy import data as abidata
yaml_file = abidata.var_file('abinit_vars.yml')
with open(yaml_file, "rt") as fh:
var_list = yaml.load(fh)
# Build ordered dict with variables in alphabetical order.
var_list = sorted(var_list, key=lambda v: v.varname)
__VARS_DATABASE = VariableDatabase([(v.varname, v) for v in var_list])
# Save object to pickle file so that can we can reload it from pickle instead of yaml (slower)
with open(pickle_file, "wb") as fh:
pickle.dump(__VARS_DATABASE, fh)
return __VARS_DATABASE
def get_abinit_variables():
"""Returns the database with the description of the ABINIT variables."""
global __VARS_DATABASE
if __VARS_DATABASE is None:
pickle_file = os.path.join(os.getenv("HOME"), ".abinit", "abipy",
"abinit_vars.pickle")
if os.path.exists(pickle_file):
#print("Reading from pickle")
with open(pickle_file, "rb") as fh:
__VARS_DATABASE = pickle.load(fh)
else:
# Make directory and file if not present.
if not os.path.exists(os.path.dirname(pickle_file)):
os.makedirs(os.path.dirname(pickle_file))
#print("Reading database from YAML file and generating pickle version. It may take a while...")
from abipy import data as abidata
yaml_file = abidata.var_file('abinit_vars.yml')
with open(yaml_file, "rt") as fh:
var_list = yaml.load(fh)
# Build ordered dict with variables in alphabetical order.
var_list = sorted(var_list, key=lambda v: v.varname)
__VARS_DATABASE = VariableDatabase([(v.varname, v)
for v in var_list])
# Save object to pickle file so that can we can reload it from pickle instead of yaml (slower)
with open(pickle_file, "wb") as fh:
pickle.dump(__VARS_DATABASE, fh)
return __VARS_DATABASE
def is_abivar(s):
"""True if s is an ABINIT variable."""
global ABI_VARNAMES
if ABI_VARNAMES is None:
from abipy import data as abidata
with open(abidata.var_file("abinit_vars.json")) as fh:
ABI_VARNAMES = json.load(fh)
return s in ABI_VARNAMES
def _get_anaddb_varnames():
global _anaddb_varnames
if _anaddb_varnames is not None:
return _anaddb_varnames
from abipy import data as abidata
with open(abidata.var_file("anaddb_vars.json")) as fh:
_anaddb_varnames = set(json.load(fh))
return _anaddb_varnames
def is_abivar(s):
"""True if s is an ABINIT variable."""
global ABI_VARNAMES
if ABI_VARNAMES is None:
from abipy import data as abidata
with open(abidata.var_file("abinit_vars.json")) as fh:
ABI_VARNAMES = set(json.load(fh))
return s in ABI_VARNAMES
def _get_anaddb_varnames():
global _anaddb_varnames
if _anaddb_varnames is not None:
return _anaddb_varnames
from abipy import data as abidata
with open(abidata.var_file("anaddb_vars.json")) as fh:
_anaddb_varnames = set(json.load(fh))
return _anaddb_varnames
def is_abivar(s):
"""True if s is an ABINIT variable."""
global ABI_VARNAMES
if ABI_VARNAMES is None:
from abipy import data as abidata
with open(abidata.var_file("abinit_vars.json"), "rt") as fh:
ABI_VARNAMES = set(json.load(fh))
# Add include statement
# FIXME: These variables should be added to the database.
ABI_VARNAMES.update(("include", "xyzfile"))
return s in ABI_VARNAMES
def sections(self):
"""List of sections"""
from abipy import data as abidata
with open(abidata.var_file('sections.yml'), 'rt') as f:
return yaml.load(f)
def characteristics(self):
"""List of characteristics."""
from abipy import data as abidata
with open(abidata.var_file('characteristics.yml'), 'rt') as f:
return yaml.load(f)
def __init__(self):
self.load_vars(abidata.var_file('abinit_vars.yml'))
def sections(self):
"""List of sections"""
from abipy import data as abidata
with open(abidata.var_file('sections.yml'), 'rt') as f:
return yaml.load(f)
def characteristics(self):
"""List of characteristics."""
from abipy import data as abidata
with open(abidata.var_file('characteristics.yml'), 'rt') as f:
return yaml.load(f)
#!/usr/bin/env python
import yaml
import abipy.data as abidata
f = open(abidata.var_file('characteristics.yml'),'r')
list_chars=yaml.load(f);
f.close();
f = open(abidata.var_file('sections.yml'),'r')
list_sections=yaml.load(f);
f.close();
list_specials = [
('AUTO_FROM_PSP','Means that the value is read from the PSP file'),
('CUDA','True if CUDA is enabled (compilation)'),
('ETSF_IO','True if ETSF_IO is enabled (compilation)'),
('FFTW3','True if FFTW3 is enabled (compilation)'),
('MPI_IO','True if MPI_IO is enabled (compilation)'),
('NPROC','Number of processors used for Abinit'),
('PARALLEL','True if the code is compiled with MPI'),
('SEQUENTIAL','True if the code is compiled without MPI'),
]
class literal(str): pass
def literal_unicode_representer(dumper, data):
return dumper.represent_scalar('tag:yaml.org,2002:str', data, style='|')
yaml.add_representer(literal, literal_unicode_representer)