/
extras.py
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/
extras.py
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#
# @BEGIN LICENSE
#
# Psi4: an open-source quantum chemistry software package
#
# Copyright (c) 2007-2019 The Psi4 Developers.
#
# The copyrights for code used from other parties are included in
# the corresponding files.
#
# This file is part of Psi4.
#
# Psi4 is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License as published by
# the Free Software Foundation, version 3.
#
# Psi4 is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public License along
# with Psi4; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
# @END LICENSE
#
import os
import atexit
import datetime
from typing import Union
from qcelemental.util import which, which_import
from . import core
# Numpy place holder for files and cleanup
numpy_files = []
def register_numpy_file(filename):
if not filename.endswith('.npy'): filename += '.npy'
if filename not in numpy_files:
numpy_files.append(filename)
def clean_numpy_files():
for nfile in numpy_files:
os.unlink(nfile)
atexit.register(clean_numpy_files)
def exit_printing(start_time=None):
"""Prints the exit time and status.
Parameters
----------
start_time : datetime.datetime, optional
starting time from which the elapsed time is computed.
Returns
-------
None
"""
end_time = datetime.datetime.now()
core.print_out("\n Psi4 stopped on: {}".format(end_time.strftime('%A, %d %B %Y %I:%M%p')))
if start_time is not None:
run_time = end_time - start_time
run_time = str(run_time).split('.')
run_time = run_time[0] + '.' + run_time[1][:2]
core.print_out("\n Psi4 wall time for execution: {}\n".format(run_time))
if _success_flag_:
core.print_out("\n*** Psi4 exiting successfully. Buy a developer a beer!\n")
else:
core.print_out("\n*** Psi4 encountered an error. Buy a developer more coffee!\n")
core.print_out("*** Resources and help at github.com/psi4/psi4.\n")
_success_flag_ = False
# Working directory
_input_dir_ = os.getcwd()
def get_input_directory():
return _input_dir_
# Add-Ons
def _CMake_to_Py_boolean(cmakevar):
if cmakevar.upper() in ["1", "ON", "YES", "TRUE", "Y"]:
return True
else:
return False
def psi4_which(command, *, return_bool: bool = False, raise_error: bool = False,
raise_msg: str = None) -> Union[bool, None, str]:
"""Test to see if a command is available in Psi4 search path.
Returns
-------
str or None
By default, returns command path if command found or `None` if not.
Environment is $PSIPATH:$PATH, less any None values.
bool
When `return_bool=True`, returns whether or not found.
Raises
------
ModuleNotFoundError
When `raises_error=True` and command not found.
"""
lenv = (os.pathsep.join([os.path.abspath(x) for x in os.environ.get('PSIPATH', '').split(os.pathsep) if x != '']) +
os.pathsep + os.environ.get('PATH', ''))
return which(command=command, return_bool=return_bool, raise_error=raise_error, raise_msg=raise_msg, env=lenv)
_addons_ = {
"ambit": _CMake_to_Py_boolean("@ENABLE_ambit@"),
"chemps2": _CMake_to_Py_boolean("@ENABLE_CheMPS2@"),
"dkh": _CMake_to_Py_boolean("@ENABLE_dkh@"),
"libefp": which_import("pylibefp", return_bool=True),
"erd": _CMake_to_Py_boolean("@ENABLE_erd@"),
"gdma": _CMake_to_Py_boolean("@ENABLE_gdma@"),
"pcmsolver": _CMake_to_Py_boolean("@ENABLE_PCMSolver@"),
"cppe": _CMake_to_Py_boolean("@ENABLE_cppe@"),
"simint": _CMake_to_Py_boolean("@ENABLE_simint@"),
"dftd3": psi4_which("dftd3", return_bool=True),
"cfour": psi4_which("xcfour", return_bool=True),
"mrcc": psi4_which("dmrcc", return_bool=True),
"gcp": psi4_which("gcp", return_bool=True),
"v2rdm_casscf": which_import("v2rdm_casscf", return_bool=True),
"gpu_dfcc": which_import("gpu_dfcc", return_bool=True),
"forte": which_import("forte", return_bool=True),
"snsmp2": which_import("snsmp2", return_bool=True),
"resp": which_import("resp", return_bool=True),
}
def addons(request=None):
"""Returns boolean of whether Add-On *request* is available to Psi4,
either compiled in or searchable in $PSIPATH:$PATH, as relevant. If
*request* not passed, returns list of available Add-Ons.
"""
if request is None:
return sorted([k for k, v in _addons_.items() if v])
return _addons_[request.lower()]
# Testing
def test(extent='full', extras=None):
"""Runs a test suite through pytest.
Parameters
----------
extent : {'smoke', 'quick', 'full', 'long'}
All choices are defined, but choices may be redundant in some projects.
_smoke_ will be minimal "is-working?" test(s).
_quick_ will be as much coverage as can be got quickly, approx. 1/3 tests.
_full_ will be the whole test suite, less some exceedingly long outliers.
_long_ will be the whole test suite.
extras : list
Additional arguments to pass to `pytest`.
Returns
-------
int
Return code from `pytest.main()`. 0 for pass, 1 for fail.
"""
try:
import pytest
except ImportError:
raise RuntimeError('Testing module `pytest` is not installed. Run `conda install pytest`')
abs_test_dir = os.path.sep.join([os.path.abspath(os.path.dirname(__file__)), "tests"])
command = ['-rws', '-v']
if extent.lower() == 'smoke':
command.extend(['-m', 'smoke'])
elif extent.lower() == 'quick':
command.extend(['-m', 'quick or smoke'])
elif extent.lower() == 'full':
command.extend(['-m', 'not long'])
elif extent.lower() == 'long':
pass
if extras is not None:
command.extend(extras)
command.extend(['--capture=sys', abs_test_dir])
retcode = pytest.main(command)
return retcode