#
# @BEGIN LICENSE
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# Psi4: an open-source quantum chemistry software package
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# Copyright (c) 2007-2022 The Psi4 Developers.
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"""Module with utility functions for use in input files."""
import os
import re
import sys
import warnings
from typing import Union
from psi4 import core
from psi4.driver.procrouting import *
from .exceptions import ValidationError
from .prop_util import *
[docs]def oeprop(wfn: core.Wavefunction, *args, **kwargs):
"""Evaluate one-electron properties.
:returns: None
:param wfn: set of molecule, basis, orbitals from which to compute properties
How to specify args, which are actually the most important
:type title: str
:param title: label prepended to all psivars computed
:examples:
>>> # [1] Moments with specific label
>>> E, wfn = energy('hf', return_wfn=True)
>>> oeprop(wfn, 'DIPOLE', 'QUADRUPOLE', title='H3O+ SCF')
"""
oe = core.OEProp(wfn)
if 'title' in kwargs:
oe.set_title(kwargs['title'])
for prop in args:
oe.add(prop)
# If we're doing MBIS, we want the free-atom volumes
# in order to compute volume ratios,
# but only if we're calling oeprop as the whole molecule
free_atom = kwargs.get('free_atom',False)
if "MBIS_VOLUME_RATIOS" in prop.upper() and not free_atom:
core.print_out(" Computing free-atom volumes\n")
free_atom_volumes(wfn)
oe.compute()
[docs]def cubeprop(wfn, **kwargs):
"""Evaluate properties on a grid and generate cube files.
.. versionadded:: 0.5
*wfn* parameter passed explicitly
:returns: None
:type wfn: :py:class:`~psi4.core.Wavefunction`
:param wfn: set of molecule, basis, orbitals from which to generate cube files
:examples:
>>> # [1] Cube files for all orbitals
>>> E, wfn = energy('b3lyp', return_wfn=True)
>>> cubeprop(wfn)
>>> # [2] Cube files for density (alpha, beta, total, spin) and four orbitals
>>> # (two alpha, two beta)
>>> set cubeprop_tasks ['orbitals', 'density']
>>> set cubeprop_orbitals [5, 6, -5, -6]
>>> E, wfn = energy('scf', return_wfn=True)
>>> cubeprop(wfn)
"""
# By default compute the orbitals
if not core.has_global_option_changed('CUBEPROP_TASKS'):
core.set_global_option('CUBEPROP_TASKS', ['ORBITALS'])
if ((core.get_global_option('INTEGRAL_PACKAGE') == 'ERD') and ('ESP' in core.get_global_option('CUBEPROP_TASKS'))):
raise ValidationError('INTEGRAL_PACKAGE ERD does not play nicely with electrostatic potential, so stopping.')
cp = core.CubeProperties(wfn)
cp.compute_properties()
[docs]def set_memory(inputval: Union[str, int, float], execute: bool = True, quiet: bool = False) -> int:
"""Function to reset the total memory allocation. Takes memory value
*inputval* as type int, float, or str; int and float are taken literally
as bytes to be set, string taken as a unit-containing value (e.g., 30 mb)
which is case-insensitive. Set *execute* to False to interpret *inputval*
without setting in Psi4 core.
:returns: *memory_amount* Number of bytes of memory set
:raises: :py:class:`psi4.ValidationError` when <500MiB or disallowed type or misformatted
:examples:
>>> # [1] Passing absolute number of bytes
>>> psi4.set_memory(600000000)
>>> psi4.get_memory()
Out[1]: 600000000L
>>> # [2] Passing memory value as string with units
>>> psi4.set_memory('30 GB')
>>> psi4.get_memory()
Out[2]: 30000000000L
>>> # Good examples
>>> psi4.set_memory(800000000) # 800000000
>>> psi4.set_memory(2004088624.9) # 2004088624
>>> psi4.set_memory(1.0e9) # 1000000000
>>> psi4.set_memory('600 mb') # 600000000
>>> psi4.set_memory('600.0 MiB') # 629145600
>>> psi4.set_memory('.6 Gb') # 600000000
>>> psi4.set_memory(' 100000000kB ') # 100000000000
>>> psi4.set_memory('2 eb') # 2000000000000000000
>>> # Bad examples
>>> psi4.set_memory({}) # odd type
>>> psi4.set_memory('') # no info
>>> psi4.set_memory("8 dimms") # unacceptable units
>>> psi4.set_memory("1e5 gb") # string w/ exponent
>>> psi4.set_memory("5e5") # string w/o units
>>> psi4.set_memory(2000) # mem too small
>>> psi4.set_memory(-5e5) # negative (and too small)
"""
# Handle memory given in bytes directly (int or float)
if isinstance(inputval, (int, float)):
val = inputval
units = ''
# Handle memory given as a string
elif isinstance(inputval, str):
memory_string = re.compile(r'^\s*(\d*\.?\d+)\s*([KMGTPBE]i?B)\s*$', re.IGNORECASE)
matchobj = re.search(memory_string, inputval)
if matchobj:
val = float(matchobj.group(1))
units = matchobj.group(2)
else:
raise ValidationError("""Invalid memory specification: {}. Try 5e9 or '5 gb'.""".format(repr(inputval)))
else:
raise ValidationError("""Invalid type {} in memory specification: {}. Try 5e9 or '5 gb'.""".format(
type(inputval), repr(inputval)))
# Units decimal or binary?
multiplier = 1000
if "i" in units.lower():
multiplier = 1024
units = units.lower().replace("i", "").upper()
# Build conversion factor, convert units
unit_list = ["", "KB", "MB", "GB", "TB", "PB", "EB"]
mult = 1
for unit in unit_list:
if units.upper() == unit:
break
mult *= multiplier
memory_amount = int(val * mult)
# Check minimum memory requirement
min_mem_allowed = 262144000
if memory_amount < min_mem_allowed:
raise ValidationError(
"""set_memory(): Requested {:.3} MiB ({:.3} MB); minimum 250 MiB (263 MB). Please, sir, I want some more."""
.format(memory_amount / 1024**2, memory_amount / 1000**2))
if execute:
core.set_memory_bytes(memory_amount, quiet)
return memory_amount
[docs]def get_memory():
"""Function to return the total memory allocation."""
return core.get_memory()
[docs]def copy_file_to_scratch(filename, prefix, namespace, unit, move=False):
"""Function to move file into scratch with correct naming
convention.
Arguments:
@arg filename full path to file
@arg prefix computation prefix, usually 'psi'
@arg namespace context namespace, usually molecule name
@arg unit unit number, e.g. 32
@arg move copy or move? (default copy)
Example:
Assume PID is 12345 and SCRATCH is /scratch/parrish/
copy_file_to_scratch('temp', 'psi', 'h2o', 32):
-cp ./temp /scratch/parrish/psi.12345.h2o.32
copy_file_to_scratch('/tmp/temp', 'psi', 'h2o', 32):
-cp /tmp/temp /scratch/parrish/psi.12345.h2o.32
copy_file_to_scratch('/tmp/temp', 'psi', '', 32):
-cp /tmp/temp /scratch/parrish/psi.12345.32
copy_file_to_scratch('/tmp/temp', 'psi', '', 32, True):
-mv /tmp/temp /scratch/parrish/psi.12345.32
"""
pid = str(os.getpid())
scratch = core.IOManager.shared_object().get_file_path(int(unit))
cp = '/bin/cp'
if move:
cp = '/bin/mv'
unit = str(unit)
target = ''
target += prefix
target += '.'
target += pid
if len(namespace):
target += '.'
target += namespace
target += '.'
target += unit
command = ('%s %s %s/%s' % (cp, filename, scratch, target))
os.system(command)
#print command
[docs]def copy_file_from_scratch(filename, prefix, namespace, unit, move=False):
"""Function to move file out of scratch with correct naming
convention.
Arguments:
@arg filename full path to target file
@arg prefix computation prefix, usually 'psi'
@arg namespace context namespace, usually molecule name
@arg unit unit number, e.g. 32
@arg move copy or move? (default copy)
Example:
Assume PID is 12345 and SCRATCH is /scratch/parrish/
copy_file_to_scratch('temp', 'psi', 'h2o', 32):
-cp /scratch/parrish/psi.12345.h2o.32 .temp
copy_file_to_scratch('/tmp/temp', 'psi', 'h2o', 32):
-cp /scratch/parrish/psi.12345.h2o.32 /tmp/temp
copy_file_to_scratch('/tmp/temp', 'psi', '', 32):
-cp /scratch/parrish/psi.12345.32 /tmp/temp
copy_file_to_scratch('/tmp/temp', 'psi', '', 32, True):
-mv /scratch/parrish/psi.12345.32 /tmp/temp
"""
pid = str(os.getpid())
scratch = core.IOManager.shared_object().get_file_path(int(unit))
cp = '/bin/cp'
if move:
cp = '/bin/mv'
unit = str(unit)
target = ''
target += prefix
target += '.'
target += pid
if len(namespace):
target += '.'
target += namespace
target += '.'
target += unit
command = ('%s %s/%s %s' % (cp, scratch, target, filename))
os.system(command)
