# coding: utf-8
# Copyright (c) Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
# Distributed under the terms of "New BSD License", see the LICENSE file.
import codecs
from collections import OrderedDict
from datetime import datetime
import dill as pickle
import inspect
import json
import numpy as np
import os
import pandas
from pandas.errors import EmptyDataError
from tqdm import tqdm
import types
from pyiron.base.job.generic import GenericJob
from pyiron.base.generic.hdfio import FileHDFio
from pyiron.base.master.generic import get_function_from_string
from pyiron.table.funct import (
get_incar,
get_sigma,
get_total_number_of_atoms,
get_elements,
get_convergence_check,
get_number_of_species,
get_number_of_ionic_steps,
get_ismear,
get_encut,
get_n_kpts,
get_n_equ_kpts,
get_number_of_final_electronic_steps,
get_majority_species,
get_job_name,
get_job_id,
get_energy_tot,
get_energy_free,
get_energy_int,
get_energy_tot_per_atom,
get_energy_free_per_atom,
get_energy_int_per_atom,
get_e_conv_level,
get_f_states,
get_e_band,
get_majority_crystal_structure,
get_equilibrium_parameters,
get_structure,
get_forces,
get_magnetic_structure,
get_average_waves,
get_plane_waves,
get_ekin_error,
get_volume,
get_volume_per_atom,
)
__author__ = "Uday Gajera, Jan Janssen, Joerg Neugebauer"
__copyright__ = (
"Copyright 2020, Max-Planck-Institut für Eisenforschung GmbH - "
"Computational Materials Design (CM) Department"
)
__version__ = "0.0.1"
__maintainer__ = "Jan Janssen"
__email__ = "janssen@mpie.de"
__status__ = "development"
__date__ = "Sep 1, 2018"
[docs]class FunctionContainer(object):
"""
Class which is able to append, store and retreive a set of functions.
"""
def __init__(self):
self._user_function_dict = {}
self._system_function_lst = [
get_incar,
get_sigma,
get_total_number_of_atoms,
get_elements,
get_convergence_check,
get_number_of_species,
get_number_of_ionic_steps,
get_ismear,
get_encut,
get_n_kpts,
get_n_equ_kpts,
get_number_of_final_electronic_steps,
get_majority_species,
get_job_name,
get_job_id,
get_energy_tot,
get_energy_free,
get_energy_int,
get_energy_tot_per_atom,
get_energy_free_per_atom,
get_energy_int_per_atom,
get_e_conv_level,
get_f_states,
get_e_band,
get_majority_crystal_structure,
get_equilibrium_parameters,
get_structure,
get_forces,
get_magnetic_structure,
get_average_waves,
get_plane_waves,
get_ekin_error,
get_volume,
get_volume_per_atom,
]
self._system_function_dict = {
func.__name__: False for func in self._system_function_lst
}
self._system_function_dict["get_job_id"] = True
@property
def _function_lst(self):
return [
funct
for funct in self._system_function_lst
if funct.__name__ in self._system_function_dict.keys()
and self._system_function_dict[funct.__name__]
] + list(self._user_function_dict.values())
def _to_hdf(self, hdf):
self._to_pickle(
hdf=hdf, key="user_function_dict", value=self._user_function_dict
)
self._to_pickle(
hdf=hdf, key="system_function_dict", value=self._system_function_dict
)
def _from_hdf(self, hdf):
self._user_function_dict = self._from_pickle(hdf=hdf, key="user_function_dict")
self._system_function_dict = self._from_pickle(
hdf=hdf, key="system_function_dict"
)
def __setitem__(self, key, item):
if isinstance(item, str):
self._user_function_dict[key] = eval(
'lambda job: {"' + key + '":' + item + "}"
)
elif isinstance(item, types.FunctionType):
self._user_function_dict[key] = lambda job: {key: item(job)}
else:
raise TypeError("unsupported function type!")
def __getitem__(self, key):
return self._user_function_dict[key]
def __getattr__(self, name):
if name in list(self._system_function_dict.keys()):
self._system_function_dict[name] = True
return self._system_function_dict[name]
else:
super(FunctionContainer, self).__getattr__(name)
def __dir__(self):
return list(self._system_function_dict.keys())
@staticmethod
def _to_pickle(hdf, key, value):
hdf[key] = codecs.encode(pickle.dumps(value), "base64").decode()
@staticmethod
def _from_pickle(hdf, key):
return pickle.loads(codecs.decode(hdf[key].encode(), "base64"))
[docs]class JobFilters(object):
"""
Certain predefined job filters
"""
[docs] @staticmethod
def job_type(job_type):
def filter_job_type(job):
return job.__name__ == job_type
return filter_job_type
[docs] @staticmethod
def job_name_contains(job_name_segment):
def filter_job_name_segment(job):
return job_name_segment in job.job_name
return filter_job_name_segment
[docs]class PyironTable(object):
"""
Class for easy, efficient, and pythonic analysis of data from pyiron projects
Args:
project (pyiron.project.Project/None): The project to analyze
name (str): Name of the pyiron table
"""
def __init__(self, project, name=None):
self._project = project
self._df = pandas.DataFrame({})
self.convert_to_object = False
self._name = name
self._db_filter_function = always_true_pandas
self._db_filter_function_str = inspect.getsource(always_true_pandas)
self._filter_function = always_true
self._filter_function_str = inspect.getsource(always_true)
self._filter = JobFilters()
self.add = FunctionContainer()
self._csv_file = None
if self._is_file():
self.load()
self.EMPTY_STR = "-"
@property
def filter(self):
"""
Object containing pre-defined filter functions
Returns:
pyiron.table.datamining.JobFilters: The object containing the filters
"""
return self._filter
@property
def _file_name_csv(self):
if self._csv_file is None:
return self._project.path + self.name + ".csv"
else:
return self._csv_file
@property
def _file_name_txt(self):
return self._project.path + self.name + ".txt"
@property
def name(self):
"""
Name of the table. Takes the project name if not specified
Returns:
str: Name of the table
"""
if self._name is None:
return self._project.name
return self._name
@property
def db_filter_function(self):
"""
Function to filter the a project database table before job specific functions are applied.
The function must take a pyiron project table in the pandas.DataFrame format (project.job_table()) and return a
boolean pandas.DataSeries with the same number of rows as the project table
Example:
def function(df):
return (df["chemicalformula"=="H2"]) & (df["hamilton"=="Vasp"])
"""
return self._db_filter_function
@db_filter_function.setter
def db_filter_function(self, funct):
self._db_filter_function = funct
try:
self._db_filter_function_str = inspect.getsource(funct)
except (OSError, IOError):
pass
@property
def filter_function(self):
"""
Function to filter each job before more expensive functions are applied
"""
return self._filter_function
@filter_function.setter
def filter_function(self, funct):
self._filter_function = funct
try:
self._filter_function_str = inspect.getsource(funct)
except (OSError, IOError):
pass
[docs] def to_hdf(self):
file = FileHDFio(file_name=self._project.path + self.name + ".h5", h5_path="/")
self.add._to_hdf(file)
[docs] def from_hdf(self):
file = FileHDFio(file_name=self._project.path + self.name + ".h5", h5_path="/")
self.add._from_hdf(file)
[docs] def save(self, name=None):
self._name = name
self.to_hdf()
self._save_csv()
[docs] def load(self, name=None):
self._name = name
self.from_hdf()
self._load_csv()
[docs] def create_table(self, enforce_update=False, level=3, file=None, job_status_list=None):
skip_table_update = False
filter_funct = self.filter_function
if job_status_list is None:
job_status_list = ["finished"]
if self._is_file():
if file is None:
file = FileHDFio(
file_name=self._project.path + self.name + ".h5", h5_path="/"
)
temp_user_function_dict, temp_system_function_dict = self._get_data_from_hdf5(
hdf=file
)
job_stored_ids = self._get_job_ids()
job_update_lst = [
self._project.inspect(job_id)
for job_id in self._get_filtered_job_ids_from_project()
if job_id not in job_stored_ids
]
job_update_lst = [
job
for job in job_update_lst
if job.status in job_status_list and filter_funct(job)
]
keys_update_user_lst = [
key
for key in self.add._user_function_dict.keys()
if key not in temp_user_function_dict.keys()
]
keys_update_system_lst = [
k
for k, v in self.add._system_function_dict.items()
if v and not temp_system_function_dict[k]
]
if (
len(job_update_lst) == 0
and len(keys_update_user_lst) == 0
and keys_update_system_lst == 0
and not enforce_update
):
skip_table_update = True
else:
job_update_lst = [
self._project.inspect(job_id)
for job_id in self._get_filtered_job_ids_from_project()
]
job_update_lst = [
job
for job in job_update_lst
if job.status in job_status_list and filter_funct(job)
]
keys_update_user_lst, keys_update_system_lst = [], []
if not skip_table_update and len(job_update_lst) != 0:
df_new_ids = self._iterate_over_job_lst(
job_lst=job_update_lst, function_lst=self.add._function_lst, level=level
)
else:
df_new_ids = pandas.DataFrame({})
if not skip_table_update and (
len(keys_update_user_lst) != 0 or len(keys_update_system_lst) != 0
):
job_update_lst = [
self._project.inspect(job_id) for job_id in self._get_job_ids()
]
job_update_lst = [
job
for job in job_update_lst
if job is not None and job.status in job_status_list and filter_funct(job)
]
function_lst = [
v
for k, v in self.add._user_function_dict.items()
if k in keys_update_system_lst
] + [
funct
for funct in self.add._system_function_lst
if funct.__name__ in keys_update_system_lst
]
df_new_keys = self._iterate_over_job_lst(
job_lst=job_update_lst, function_lst=function_lst, level=level
)
else:
df_new_keys = pandas.DataFrame({})
if len(self._df) > 0 and len(df_new_keys) > 0:
self._df = pandas.concat(
[self._df, df_new_keys], axis=1, sort=False
).reset_index(drop=True)
if len(self._df) > 0 and len(df_new_ids) > 0:
self._df = pandas.concat([self._df, df_new_ids], sort=False).reset_index(
drop=True
)
elif len(df_new_ids) > 0:
self._df = df_new_ids
[docs] def convert_dict(self, input_dict):
return {key: self.str_to_value(value) for key, value in input_dict.items()}
[docs] def refill_dict(self, diff_dict_lst):
total_key_lst = self.total_lst_of_keys(diff_dict_lst)
for ind, sub_dict in enumerate(diff_dict_lst):
for key in total_key_lst:
if key not in sub_dict.keys():
sub_dict[key] = self.EMPTY_STR
else:
sub_dict[key] = self.str_to_value(sub_dict[key])
[docs] def col_to_value(self, col_name):
val_lst, key_lst, ind_lst = [], [], []
for ind, name in enumerate(self._df[col_name]):
# print ('name: ', ind, name)
# if name == self.EMPTY_STR:
# continue
name = name.split("_")
ind_lst.append(ind)
key_lst.append(name[0])
val_lst.append(eval(".".join(name[1:])))
if len(set(key_lst)) == 1:
key = key_lst[0]
self._df[key] = val_lst
else:
raise ValueError("key not unique: {}".format(set(key_lst)))
[docs] def get_dataframe(self):
return self._df
[docs] def list_nodes(self):
return list(self._df.columns)
[docs] def list_groups(self):
return list(set(self._df["col_0"]))
[docs] @staticmethod
def str_to_value(input_val):
if not isinstance(input_val, str):
return input_val
else:
try:
return eval(input_val)
except (TypeError, SyntaxError, NameError):
if input_val in [".TRUE.", "T", ".True."]:
return True
if input_val in [".FALSE.", "F", ".False."]:
return False
return input_val
@staticmethod
def _apply_function_on_job(funct, job):
try:
return funct(job)
except ValueError:
return {}
[docs] @staticmethod
def total_lst_of_keys(diff_dict_lst):
total_key_lst = []
for sub_dict in diff_dict_lst:
for key in sub_dict.keys():
total_key_lst.append(key)
return set(total_key_lst)
def __getitem__(self, item, max_level=5):
rename_dict = OrderedDict()
if item in self.list_groups():
for i in range(1, max_level):
rename_dict["col_{}".format(i)] = "col_{}".format(i - 1)
new_table = PyironTable(self._project[item])
new_table._df = self._df.drop("col_0", axis=1)
new_table._df.rename(index=str, columns=rename_dict, inplace=True)
return new_table
if item in self.list_nodes():
return np.array(self._df[item])
return None
def __str__(self):
return self._df.__str__()
def __repr__(self):
"""
Human readable string representation
Returns:
str: pandas Dataframe structure as string
"""
return self._df.__repr__()
def _is_file(self):
return self._project is not None and os.path.isfile(self._file_name_csv)
def _save_csv(self):
self._df.to_csv(self._file_name_csv, index=False)
def _load_csv(self):
self._df = pandas.read_csv(self._file_name_csv)
def _get_project_list(self, name, pr_len, level=3):
lst = [self.EMPTY_STR for _ in range(level)]
for i, p in enumerate(name.split("/")[pr_len - 1 : -1]):
if len(lst) > i:
lst[i] = p
return lst
def _get_data_from_hdf5(self, hdf):
temp_user_function_dict = self.add._from_pickle(
hdf=hdf, key="user_function_dict"
)
temp_system_function_dict = self.add._from_pickle(
hdf=hdf, key="system_function_dict"
)
return temp_user_function_dict, temp_system_function_dict
def _get_job_ids(self):
if len(self._df) > 0:
return self._df.job_id.values
else:
return np.array([])
def _get_filtered_job_ids_from_project(self, recursive=True):
project_table = self._project.job_table(recursive=recursive)
filter_funct = self.db_filter_function
return project_table[filter_funct(project_table)]["id"].tolist()
def _apply_list_of_functions_on_job(self, job, fucntion_lst):
diff_dict = {}
for funct in fucntion_lst:
funct_dict = self._apply_function_on_job(funct, job)
for key, value in funct_dict.items():
diff_dict[key] = value
return diff_dict
def _iterate_over_job_lst(self, job_lst, function_lst, level):
pr_len = len(self._project.project_path.split("/"))
diff_dict_lst = []
for job_inspect in tqdm(job_lst):
if self.convert_to_object:
job = job_inspect.load_object()
else:
job = job_inspect
diff_dict = self._apply_list_of_functions_on_job(
job=job, fucntion_lst=function_lst
)
pr_lst = self._get_project_list(job.project.project_path, pr_len, level)
for ic, col in enumerate(pr_lst):
diff_dict["col_{}".format(ic)] = col
diff_dict_lst.append(diff_dict)
self.refill_dict(diff_dict_lst)
return pandas.DataFrame(diff_dict_lst)
def _repr_html_(self):
"""
Internal helper function to represent the GenericParameters object within the Jupyter Framework
Returns:
HTML: Jupyter HTML object
"""
return self._df._repr_html_()
[docs]class TableJob(GenericJob):
def __init__(self, project, job_name):
super(TableJob, self).__init__(project, job_name)
self.__version__ = "0.1"
self.__name__ = "TableJob"
self._analysis_project = None
self._pyiron_table = PyironTable(project=None)
self._enforce_update = False
self._project_level = 0
self.analysis_project = project.project
@property
def filter(self):
return self._pyiron_table.filter
@property
def project_level(self):
return self._project_level
@project_level.setter
def project_level(self, level):
self._project_level = level
@property
def db_filter_function(self):
return self._pyiron_table.db_filter_function
@db_filter_function.setter
def db_filter_function(self, funct):
self._pyiron_table.db_filter_function = funct
@property
def filter_function(self):
return self._pyiron_table.filter_function
@filter_function.setter
def filter_function(self, funct):
self._pyiron_table.filter_function = funct
@property
def pyiron_table(self):
return self._pyiron_table
@property
def ref_project(self):
return self.analysis_project
@ref_project.setter
def ref_project(self, project):
self.analysis_project = project
@property
def analysis_project(self):
return self._analysis_project
@analysis_project.setter
def analysis_project(self, project):
self._analysis_project = project
self._pyiron_table = PyironTable(project=self._analysis_project)
@property
def add(self):
return self._pyiron_table.add
@property
def convert_to_object(self):
return self._pyiron_table.convert_to_object
@convert_to_object.setter
def convert_to_object(self, conv_to_obj):
self._pyiron_table.convert_to_object = conv_to_obj
@property
def enforce_update(self):
return self._enforce_update
@enforce_update.setter
def enforce_update(self, enforce):
if isinstance(enforce, bool):
if enforce:
self._enforce_update = True
if self.status.finished:
self.status.created = True
else:
self._enforce_update = False
else:
raise TypeError()
[docs] def to_hdf(self, hdf=None, group_name=None):
"""
Store pyiron table job in HDF5
Args:
hdf:
group_name:
"""
super(TableJob, self).to_hdf(hdf=hdf, group_name=group_name)
with self.project_hdf5.open("input") as hdf5_input:
hdf5_input["bool_dict"] = {
"enforce_update": self._enforce_update,
"convert_to_object": self._pyiron_table.convert_to_object,
}
self._pyiron_table.add._to_hdf(hdf5_input)
if self._analysis_project is not None:
hdf5_input["project"] = {
"path": self._analysis_project.path,
"user": self._analysis_project.user,
"sql_query": self._analysis_project.sql_query,
"filter": self._analysis_project._filter,
"inspect_mode": self._analysis_project._inspect_mode,
}
if self.pyiron_table._filter_function is not None:
try:
hdf5_input["filter"] = inspect.getsource(
self.pyiron_table._filter_function
)
except (OSError, IOError):
if self.pyiron_table._filter_function_str is not None:
hdf5_input["filter"] = self.pyiron_table._filter_function_str
if self.pyiron_table._db_filter_function is not None:
try:
hdf5_input["db_filter"] = inspect.getsource(
self.pyiron_table._db_filter_function
)
except (OSError, IOError):
if self.pyiron_table._db_filter_function_str is not None:
hdf5_input["db_filter"] = self.pyiron_table._db_filter_function_str
if len(self.pyiron_table._df) != 0:
with self.project_hdf5.open("output") as hdf5_output:
hdf5_output["table"] = json.dumps(self.pyiron_table._df.to_dict())
[docs] def from_hdf(self, hdf=None, group_name=None):
"""
Restore pyiron table job from HDF5
Args:
hdf:
group_name:
"""
super(TableJob, self).from_hdf(hdf=hdf, group_name=group_name)
with self.project_hdf5.open("input") as hdf5_input:
if "project" in hdf5_input.list_nodes():
project_dict = hdf5_input["project"]
project = self.project.__class__(
path=project_dict["path"],
user=project_dict["user"],
sql_query=project_dict["sql_query"],
)
project._filter = project_dict["filter"]
project._inspect_mode = project_dict["inspect_mode"]
self.analysis_project = project
if "filter" in hdf5_input.list_nodes():
self.pyiron_table._filter_function_str = hdf5_input["filter"]
self.pyiron_table.filter_function = get_function_from_string(
hdf5_input["filter"]
)
if "db_filter" in hdf5_input.list_nodes():
self.pyiron_table._db_filter_function_str = hdf5_input["db_filter"]
self.pyiron_table.db_filter_function = get_function_from_string(
hdf5_input["db_filter"]
)
bool_dict = hdf5_input["bool_dict"]
self._enforce_update = bool_dict["enforce_update"]
self._pyiron_table.convert_to_object = bool_dict["convert_to_object"]
self._pyiron_table.add._from_hdf(hdf5_input)
pyiron_table = os.path.join(self.working_directory, "pyirontable.csv")
if os.path.exists(pyiron_table):
try:
self._pyiron_table._df = pandas.read_csv(pyiron_table)
self._pyiron_table._csv_file = pyiron_table
except EmptyDataError:
pass
else:
with self.project_hdf5.open("output") as hdf5_output:
if "table" in hdf5_output.list_nodes():
self._pyiron_table._df = pandas.DataFrame(
json.loads(hdf5_output["table"])
)
[docs] def validate_ready_to_run(self):
if self._analysis_project is None:
raise ValueError("Analysis project not defined!")
[docs] def run_static(self):
self._create_working_directory()
self.status.running = True
self.update_table()
self.status.finished = True
self.run()
[docs] def update_table(self, job_status_list=None):
"""
Update the pyiron table object, add new columns if a new function was added or add new rows for new jobs
Args:
job_status_list (list/None): List of job status which are added to the table by default ["finished"]
"""
if job_status_list is None:
job_status_list = ["finished"]
self.project.db.item_update({"timestart": datetime.now()}, self.job_id)
with self.project_hdf5.open("input") as hdf5_input:
self._pyiron_table.create_table(
enforce_update=self._enforce_update,
file=hdf5_input,
level=self._project_level,
job_status_list=job_status_list,
)
self.to_hdf()
self._pyiron_table._df.to_csv(
os.path.join(self.working_directory, "pyirontable.csv"), index=False
)
with self.project_hdf5.open("output") as hdf5_output:
hdf5_output["table"] = json.dumps(self.pyiron_table._df.to_dict())
self.project.db.item_update(self._runtime(), self.job_id)
[docs] def get_dataframe(self):
"""
Returns:
pandas.Dataframe
"""
return self.pyiron_table._df
[docs]def always_true_pandas(job_table):
"""
A function which returns a pandas Series with all True values based on the size of the input pandas dataframe
Args:
job_table (pandas.DataFrame): Input dataframe
Returns:
pandas.Series: A series of True values
"""
from pandas import Series
return Series([True] * len(job_table), index=job_table.index)
[docs]def always_true(_):
"""
A function that always returns True no matter what!
Returns:
bool: True
"""
return True