"""Class to manipulate CP2K jobs."""
import shutil
from os.path import join as opj
from pathlib import Path
import numpy as np
from scm.plams.core.basejob import SingleJob
from scm.plams.core.errors import ResultsError
from scm.plams.core.results import Results
from scm.plams.core.settings import Settings
from scm.plams.mol.atom import Atom
from scm.plams.mol.molecule import Molecule
from scm.plams.tools.units import Units
__all__ = ["Cp2kJob", "Cp2kResults", "Cp2kSettings2Mol"]
[docs]class Cp2kResults(Results):
"""A class for CP2K results."""
[docs] def recreate_settings(self):
"""Recreate job for |load_external|.
If a keyword and a section with the same name appear, only the
keyword is used. This happens e.g. when reading restart files where
``kind.symbol.potential`` is given as *Potential ABCD* and
*&POTENTIAL .... &END POTENTIAL*.
Limited support of sections that have different formatting like
*KIND* and *COORD*. Check the resulting |Settings| instance if the
information you want is there. Be careful with reading restart files,
since they are automatically generated and not every case is handled
well here. You should get all the information but not sure if I know
about all special cases of input.
"""
_reserved_keywords = ["KIND", "@SET", "@INCLUDE", "@IF"]
_different_keywords = ["COORD", "VELOCITY", "MASS", "FORCE"] # blocks of information
def input_generator(f):
"""Yield lines from input."""
while True:
line = f.readline()
if not line:
break
yield line
def parse(input_iter, res_dic):
"""Get input line and create a section or key from it.
If a section is created, input_iter.next() is used to get all
the lines from that section. So input_iter should not be a string
but an iterable containing a string.
Returns False when section is completed."""
string = next(input_iter).strip()
l = string.split()
# empty line
if not string:
return True
# comment line:
elif string.startswith("#"):
return True
# end section
elif string.startswith("&END"):
return False
# special cases
elif any(k in string for k in _reserved_keywords):
if "@" in string:
l[0] = l[0].replace("@", "AT_")
res_dic.update({l[0].lower(): " ".join(l[1:])})
elif "KIND" in string:
if "kind" not in res_dic:
res_dic["kind"] = {}
res_dic["kind"][l[1].lower()] = {}
r = True
while r:
r = parse(input_iter, res_dic["kind"][l[1].lower()])
return True
elif any("&" + k == string for k in _different_keywords):
# save the entire block as one string until &END
l[0] = l[0].replace("&", "")
res_dic[l[0].lower()] = {"_h": ""}
r = True
while r:
r = next(input_iter).strip()
if "&" in r:
r = False
break
res_dic[l[0].lower()]["_h"] += "\n"
res_dic[l[0].lower()]["_h"] += r
return True
# section
elif string.startswith("&"):
l[0] = l[0].replace("&", "")
# if section already exists as a key, use the key
if l[0].lower() in res_dic:
# fast forward to the next &END
r = True
while r:
r = next(input_iter).strip()
if r.startswith("&END"):
r = False
break
return True
res_dic[l[0].lower()] = {}
# if section has a header value
if len(l) > 1:
res_dic[l[0].lower()]["_h"] = " ".join(l[1:])
# parse content of section
r = True
while r:
r = parse(input_iter, res_dic[l[0].lower()])
return True
# add key and value to dict
else:
res_dic.update({l[0].lower(): " ".join(l[1:])})
return True
dic = {}
with open(opj(self.job.path, self.job._filename("inp"))) as f:
input_string = input_generator(f)
while input_string:
try:
parse(input_string, dic)
except StopIteration:
# nasty, but at least you get partial settings
break
s = Settings()
s.input.update(dic)
return s
[docs] def get_runtime(self):
"""Return runtime in seconds from output."""
from datetime import datetime
start = " ".join(self.grep_output("PROGRAM STARTED AT")[-1].split()[-2:])
end = " ".join(self.grep_output("PROGRAM ENDED AT")[-1].split()[-2:])
startTime = datetime.fromisoformat(start)
endTime = datetime.fromisoformat(end)
diff = endTime - startTime
return diff.total_seconds()
[docs] def get_timings(self):
"""Return the Timings from the End of the Output File"""
chunk = self.get_output_chunk(begin="SUBROUTINE", end="-" * 70)
ret = {}
for line in chunk[1:]:
l0, *l1 = line.split()
ret[l0] = l1
return ret
def _get_energy_type(self, search="Total", index=-1, unit="a.u."):
s = self.grep_output(search + " energy:")[index]
if not isinstance(index, slice):
return Units.convert(float(s.split()[-1]), "a.u.", unit)
else:
return [Units.convert(float(x.split()[-1]), "a.u.", unit) for x in s]
[docs] def get_energy(self, index=-1, unit="a.u."):
"""Returns 'Total energy:' from the output file.
Set ``index`` to choose the n-th occurence of the total energy in
the output, *e.g.* to choose an optimization step. Also supports
slices. Defaults to the last occurence.
"""
return self._get_energy_type("Total", index=index, unit=unit)
[docs] def get_dispersion(self, index=-1, unit="a.u."):
"""Returns 'Dispersion energy:' from the output file.
Set ``index`` to choose the n-th occurence of the dispersion energy
in the output, *e.g.* to choose an optimization step.
Also supports slices. Defaults to the last occurence.
"""
return self._get_energy_type("Dispersion", index=index, unit=unit)
[docs] def get_forces(self, file=None, index=-1):
"""Returns list of ndarrays with forces for each atom.
Set ``file`` to use other than the main output file.
Set ``index`` to choose the n-th occurence of the forces in the
output, *e.g.* to choose an optimization step.
Set to *None* to return all as a list. Defaults to the last occurence.
"""
if not file:
file = self.job._filename("out")
searchBegin = "ATOMIC FORCES in"
searchEnd = "SUM OF ATOMIC FORCES"
n = len(self.grep_file(file, searchBegin))
match = self._idx_to_match(n, index)
block = self.get_file_chunk(file, begin=searchBegin, end=searchEnd, match=match)
ret = []
for line in block:
line = line.strip().split()
if len(line) == 0:
continue
# new forces block
if line[0] == "#":
ret.append([])
continue
ret[-1].append(line[-3:])
return [np.array(item, dtype=float) for item in ret]
def _idx_to_match(self, nTotal, idx):
if idx is None:
return 0
elif isinstance(idx, slice):
raise TypeError("Passing a slice here is not supported!")
elif 0 <= idx < nTotal:
return idx + 1
elif idx < -nTotal or idx >= nTotal:
raise ResultsError("Trying to select a non-existing index.")
else:
return nTotal + idx + 1
def _chunks(self, l, n, skip=0):
ret = []
step = len(l) // n
for i in range(0, len(l), step):
ret.append(l[i + skip : i + step])
return ret
def _get_charges(self, return_spin=False, index=-1, name="Mulliken"):
if name == "Mulliken":
searchBegin = "Mulliken Population Analysis"
searchEnd = " # Total charge and spin"
selectCharge = -2
selectSpin = -1
if name == "Hirshfeld":
searchBegin = "Hirshfeld Charges"
searchEnd = "Total Charge"
selectCharge = -1
selectSpin = -2
n = len(self.grep_output(searchBegin))
match = self._idx_to_match(n, index)
chunk = self.get_output_chunk(begin=searchBegin, end=searchEnd, match=match)
if match == 0:
chunk = self._chunks(chunk, n, skip=2)
else:
chunk = [chunk[2:]]
charges = []
spin = []
for ch in chunk:
charges.append([float(line.strip().split()[selectCharge]) for line in ch if line])
if return_spin:
spin.append([float(line.strip().split()[selectSpin]) for line in ch if line])
if return_spin:
if match == 0:
return charges, spin
else:
return charges[0], spin[0]
else:
if match == 0:
return charges
else:
return charges[0]
[docs] def get_mulliken_charges(self, return_spin=False, index=-1):
"""Get Mulliken charges (and spin moments).
Set ``index`` to choose the n-th occurence of the Charges in the
output, e.g. to choose an optimization step.
Set to *None* to return all as a list. Defaults to the last occurence.
Returns list of charges. If ``return_spin`` is `True` returns tuple
of charges and spins.
"""
return self._get_charges(return_spin, index, "Mulliken")
[docs] def get_hirshfeld_charges(self, return_spin=False, index=-1):
"""Get Hirshfeld charges (and spin moments).
Set ``index`` to choose the n-th occurence of the Charges in the output
, e.g. to choose an optimization step.
Set to *None* to return all as a list. Defaults to the last occurence.
Returns list of charges. If ``return_spin`` is `True` returns tuple of
charges and spins.
"""
return self._get_charges(return_spin, index, "Hirshfeld")
[docs] def get_multigrid_info(self):
"""Get Information on multigrids.
Usefull for converging cutoffs.
Needs 'Medium' global print level.
Returns a dict with keys 'counts' and 'cutoffs'.
"""
dic = {"counts": [], "cutoffs": []}
s = self.get_output_chunk(begin="MULTIGRID INFO", end="total gridlevel count")[1:]
for line in s:
split = line.strip().split()
dic["counts"].append(int(split[4]))
dic["cutoffs"].append(float(split[-1]))
return dic
[docs] def get_md_infos(self, file=None, cache=False):
"""Read the MD-info sections.
Returns a list with descriptors and a nested list containing the values
for each timestep.
Set ``cache`` to save the results in ``self.md_infos`` to speed up
analysis by avoiding I/O.
"""
if hasattr(self, "md_infos"):
return self.md_infos
if not file:
file = self.job._filename("out")
delimiter = "*" * 10
chunk = self.get_file_chunk(file, begin=delimiter, end=delimiter, match=0, inc_begin=True)
frames = [[]]
newFormat = False # Older Format
for line in chunk:
if not line: # skip empty
continue
if delimiter in line:
if len(frames[-1]) == 0:
continue # first exists
frames.append([]) # next timestep
continue
if line.startswith(" MD|"): # new file format
newFormat = True
if newFormat:
if "-" * 74 in line: # separator line
continue
elif "Instantaneous" in line: # separator line
continue
elif not line.startswith(" MD|"): # empty line
continue
line = line.replace("MD|", "")
line = [line[0:36], line[36:]] # split by length
else: # old format
if "=" not in line: # old format uses = as separator
continue
line = line.strip().split("=")
line = [x.strip() for x in line]
frames[-1].append(line)
ret = []
for frame in frames:
if any("INITIAL" in x[0].upper() for x in frame): # old format
continue
elif any("MD_INI" in x[0].upper() for x in frame): # new format
continue
elif len(frame) == 0:
continue
else:
ret.append(frame)
names = [x[0] for x in ret[0]]
for i, frame in enumerate(ret):
assert names == [
x[0] for x in frame
], "Namings in output\
not constant?"
assert len(frame) == len(names), "{:}".format(frame)
assert set(len(x) for x in frame) == {2}
ret[i] = [x[1] for x in frame]
if cache:
self.md_infos = [names, ret]
return names, ret
[docs] def get_md_cell_volumes(self, file=None, unit="angstrom"):
"""Get cell Volumes using the :meth:`get_md_infos` function."""
if not file:
file = self.job._filename("out")
if not hasattr(self, "md_infos"):
n, data = self.get_md_infos(file=file)
else:
n, data = self.md_infos
idx = n.index("VOLUME[bohr^3]")
ret = np.array([x[idx].split(maxsplit=1)[0] for x in data], dtype=float)
ret *= Units.conversion_ratio("bohr", unit) ** 3
return ret
[docs] def get_md_pressure(self, file=None):
"""Get pressures using the :meth:`get_md_infos` function."""
if not file:
file = self.job._filename("out")
if not hasattr(self, "md_infos"):
n, data = self.get_md_infos(file=file)
else:
n, data = self.md_infos
idx = n.index("PRESSURE [bar]")
ret = [float(x[idx].split()[0]) for x in data]
return ret
[docs] def check_scf(self, file=None, return_n=False):
"""Returns False if the string 'SCF run NOT converged' appears in
*file*, otherwise True.
*file* defaults to ``self.job._filename('out')``.
Set *return_n* to recieve the number of occurences instead of a bool.
"""
if not file:
file = self.job._filename("out")
search = "SCF run NOT converged"
n = len(self.grep_file(file, search))
if return_n:
return n
return not bool(n)
[docs] def check_go(self, file=None):
"""Returns False if the string 'GEOMETRY OPTIMIZATION COMPLETED'
does not appear in *file*
*file* defaults to ``self.job._filename('out')``.
"""
if not file:
file = self.job._filename("out")
search = "GEOMETRY OPTIMIZATION COMPLETED"
n = len(self.grep_file(file, search))
return bool(n)
[docs]class Cp2kJob(SingleJob):
"""A class representing a single computational job with
`CP2K <https://www.cp2k.org/>`_.
In addition to the arguments of |SingleJob|, |Cp2kJob| takes a ``copy``
argument. ``copy`` can be a list or string, containing paths to files
to be copied to the jobs directory. This might e.g. be a molecule,
further input files etc.
"""
_result_type = Cp2kResults
[docs] def __init__(self, copy=None, **kwargs):
SingleJob.__init__(self, **kwargs)
self.copy_files = copy
[docs] def _get_ready(self):
"""Copy files to execution dir if self.copy_files is set."""
SingleJob._get_ready(self)
if self.copy_files:
if not isinstance(self.copy_files, list):
self.copy_files = [self.copy_files]
for f in self.copy_files:
shutil.copy(f, self.path)
return
def _parsemol(self):
# make lines shorter
inp = self.settings.input.force_eval.subsys
# add cell information
nDim = len(self.molecule.lattice)
keys = ["A", "B", "C"]
periodic = ["X", "XY", "XYZ"]
for iDim in range(0, nDim):
inp.cell[keys[iDim]] = "{:} {:} {:}".format(*self.molecule.lattice[iDim])
if nDim > 0:
inp.cell.periodic = periodic[nDim - 1]
# get block of: symbol coords
coord_sec = ""
for atom in self.molecule:
coord_sec += "\n"
coord_sec += (" {:}" * 4).format(atom.symbol, *atom.coords)
inp.coord._h = coord_sec
[docs] def get_runscript(self):
"""Run a parallel version of CP2K.
The exact CP2K executable, and whether or not one wants to use ``srun``
or ``mpirun`` can be specified under :code:`self.settings.executable`.
Currently supported executables are:
* ``"sdbg"``: Serial single core testing and debugging
* ``"sopt"``: Serial general single core usage
* ``"ssmp"``: Parallel (only OpenMP), single node, multi core
* ``"pdbg"``: Parallel (only MPI) multi-node testing and debugging
* ``"popt"``: Parallel (only MPI) general usage, no threads
* ``"psmp"``: parallel (MPI + OpenMP) general usage, threading might
improve scalability and memory usage
For example:
.. code-block:: python
>>> from scm.plams import Cp2kJob
>>> job = Cp2kJob(...)
>>> job.settings.executable = "cp2k.popt"
>>> job.settings.executable = "c2pk.ssmp"
>>> job.settings.executable = "mpirun -np 24 cp2k.psmp"
"""
cp2k_command = self.settings.get("executable", "cp2k.popt")
# Check the executable name
available_executables = {"sdbg", "sopt", "ssmp", "pdbg", "popt", "psmp"}
available_mpi_commands = ("srun", "mpirun")
mpi_command = ""
# If there is a MPI command the user knows what she is doing
if not any(mpi in cp2k_command for mpi in available_mpi_commands):
suffix = Path(cp2k_command).suffix[1:]
if suffix not in available_executables:
msg = f"unrecognized cp2k executable: {cp2k_command}"
raise RuntimeError(msg)
# Try to run cp2k MPI binaries using mpirun and otherwise srun (if
# available)
if suffix not in {"sdbg", "sopt"}:
available = (shutil.which(c) for c in available_mpi_commands)
mpi_command = next((c for c in available if c is not None), "")
return f"{mpi_command} {cp2k_command} -i {self._filename('inp')}\
-o {self._filename('out')}"
[docs] def check(self):
"""Look for the normal termination signal in Cp2k output."""
s = self.results.grep_output("PROGRAM STOPPED IN")
return len(s) > 0
[docs]def Cp2kSettings2Mol(settings):
"""Return a molecule from a |Settings| instance used for a |Cp2kJob|.
Loads coordinates from ``settings.input.force_eval.subsys.coord._h`` and
cell information from ``settings.input.force_eval.subsys.cell``.
"""
mol = Molecule()
if "force_eval" not in settings.input:
return None
elif "subsys" not in settings.input.force_eval:
return None
elif "coord" not in settings.input.force_eval.subsys:
return None
elif "_h" not in settings.input.force_eval.subsys.coord:
return None
coord = settings.input.force_eval.subsys.coord._h
pbc = False
if "cell" in settings.input.force_eval.subsys:
pbc = True
cell = settings.input.force_eval.subsys.cell
split = coord.strip().split("\n")
for line in split:
lineSplit = line.split()
try:
lineSplit[1:4] = [float(x) for x in lineSplit[1:4]]
except ValueError:
# not an atom entry
continue
mol.add_atom(Atom(symbol=lineSplit[0], coords=tuple(lineSplit[1:4])))
if pbc:
vec = []
keys = ["a", "b", "c"]
for key in keys:
if key not in cell:
break
try:
vec.append(tuple([float(x) for x in cell[key].split()]))
except ValueError:
break
mol.lattice = vec
return mol
