def get_version(self) -> str:
# excuse missing Q-Chem for QCEngineRecords tests
found = self.found()
if not found:
return safe_version("0.0.0")
self.found(raise_error=True)
# Get the node configuration
config = get_config()
which_prog = which("qchem")
if which_prog not in self.version_cache:
success, exc = execute(
[which_prog, "v.in"],
{"v.in": "$rem\n"},
scratch_directory=config.scratch_directory,
environment=self._get_qc_path(),
timeout=15,
)
mobj = re.search(r"Q-Chem\s+([\d.]+)\s+for", exc["stdout"])
if not mobj:
mobj = re.search(r"Q-Chem version:\s+([\d.]+)\s+",
exc["stdout"])
if mobj:
self.version_cache[which_prog] = safe_version(mobj.group(1))
# if "QC not defined" in exc["stdout"]:
else:
return safe_version("0.0.0")
return self.version_cache[which_prog]
def get_version(self) -> str:
self.found(raise_error=True)
which_prog = which("qchem")
if which_prog not in self.version_cache:
with popen([which_prog, "-h"], popen_kwargs={"env": self._get_qc_path()}) as exc:
exc["proc"].wait(timeout=15)
if "QC not defined" in exc["stdout"]:
return safe_version("0.0.0")
self.version_cache[which_prog] = safe_version(exc["stdout"].splitlines()[0].split()[-1])
return self.version_cache[which_prog]
def get_version(self) -> str:
self.found(raise_error=True)
# Get the node configuration
config = get_config()
# Run MADNESS
which_prog = which("moldft")
if config.use_mpiexec:
command = create_mpi_invocation(which_prog, config)
else:
command = [which_prog]
command.append("v.moldft")
if which_prog not in self.version_cache:
success, output = execute(
command,
{
"v.moldft":
"dft\nxc lda\nend\ngeometry\nBe 0.0 0.0 0.0\n\nend\n"
},
scratch_directory=config.scratch_directory,
)
if success:
for line in output["stdout"].splitlines():
if "multiresolution suite" in line:
version = line.strip().split()[1]
self.version_cache[which_prog] = safe_version(version)
else:
raise UnknownError(output["stderr"])
return self.version_cache[which_prog]
def get_version(self) -> str:
self.found(raise_error=True)
which_prog = which_import('torchani')
if which_prog not in self.version_cache:
import torchani
self.version_cache[which_prog] = safe_version(torchani.__version__)
return self.version_cache[which_prog]
def get_version(self) -> str:
self.found(raise_error=True)
# Note: anything below v3.2.1 will return the help menu here. but that's fine as version compare evals to False.
command = [which('dftd3'), '-version']
import subprocess
proc = subprocess.run(command, stdout=subprocess.PIPE)
candidate_version = proc.stdout.decode('utf-8').strip()
return safe_version(candidate_version)
def get_version(self) -> str:
"""Return the currently used version of adcc"""
self.found(raise_error=True)
which_prog = which_import("adcc")
if which_prog not in self.version_cache:
import adcc
self.version_cache[which_prog] = safe_version(adcc.__version__)
return self.version_cache[which_prog]
def get_version(self) -> str:
self.found(raise_error=True)
which_prog = which('terachem')
if which_prog not in self.version_cache:
with popen([which_prog, '--version']) as exc:
exc["proc"].wait(timeout=5)
self.version_cache[which_prog] = safe_version(exc["stdout"].split()[2].strip('K'))
return self.version_cache[which_prog]
def get_version(self) -> str:
self.found(raise_error=True)
which_prog = which("entos")
if which_prog not in self.version_cache:
with popen([which_prog, "--version"]) as exc:
exc["proc"].wait(timeout=15)
self.version_cache[which_prog] = safe_version(
exc["stdout"].split()[2])
return self.version_cache[which_prog]
def get_version(self) -> str:
"""Return the currently used version of RDKit."""
self.found(raise_error=True)
which_prog = which_import("rdkit")
if which_prog not in self.version_cache:
import rdkit
self.version_cache[which_prog] = safe_version(rdkit.__version__)
return self.version_cache[which_prog]
def get_version(self) -> str:
self.found(raise_error=True)
which_prog = which('mp2d')
if which_prog not in self.version_cache:
#command = [which_prog, '-version']
#import subprocess
#proc = subprocess.run(command, stdout=subprocess.PIPE)
#self.version_cache[which_prog] = safe_version(proc.stdout.decode('utf-8').strip())
self.version_cache[which_prog] = safe_version('0.1')
return self.version_cache[which_prog]
def get_version(self) -> str:
self.found(raise_error=True)
which_prog = which("mctc-gcp")
if which_prog not in self.version_cache:
command = [which_prog, "--version"]
import subprocess
proc = subprocess.run(command, stdout=subprocess.PIPE)
self.version_cache[which_prog] = safe_version(proc.stdout.decode("utf-8").strip().split()[-1])
return self.version_cache[which_prog]
def get_version(self) -> str:
self.found(raise_error=True)
which_prog = which('nwchem')
if which_prog not in self.version_cache:
success, output = execute([which_prog, "v.nw"], {"v.nw": ""})
if success:
for line in output["stdout"].splitlines():
if 'nwchem branch' in line:
branch = line.strip().split()[-1]
if 'nwchem revision' in line:
revision = line.strip().split()[-1]
self.version_cache[which_prog] = safe_version(branch + '+' + revision)
return self.version_cache[which_prog]
def get_version(self) -> str:
"""Return the currently used version of OpenMM."""
self.found(raise_error=True)
# we have to do some gymnastics for OpenMM pre-7.6 import support
# we know it exists due to succesful `found` above
which_prog = which_import("openmm")
if which_prog is None:
which_prog = which_import(".openmm", package="simtk")
if which_prog not in self.version_cache:
try:
import openmm
except ImportError:
from simtk import openmm
self.version_cache[which_prog] = safe_version(
openmm.version.short_version)
return self.version_cache[which_prog]