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import os
import pathlib
import sys
import re
import shutil
if not os.name == 'nt':
import shlex as lexer
else:
import mslex as lexer
import yaml
from os.path import isfile, dirname, basename, splitext, join
from decimal import Decimal
# import config
import numpy
import sys
sys.path.append(join(dirname(__file__), '..'))
from mccodelib import mccode_config
import mccodelib.cflags
from log import getLogger
LOG = getLogger('mcstas')
def modified(path):
''' Get modification time of path in seconds '''
return os.stat(path).st_mtime
def findReusableFile(source, candidates):
''' Finds an existing candidate that is newer than source modification time or None '''
min_ = modified(source)
for path in candidates:
if isfile(path) and modified(path) > min_:
return path
return None
class ProcessException(Exception):
''' Exception/error in external process '''
def __init__(self, executable, args, retval):
Exception.__init__(self)
self.executable = executable
self.args = args
self.retval = retval
def __str__(self):
return 'Got exit status %s from "%s %s"' % (self.retval,
self.executable,
' '.join(self.args))
class Process:
def __init__(self, executable):
self.executable = executable
def run(self, args=None, pipe=False):
"""Run external process with args"""
from subprocess import run, CalledProcessError
if args is None:
args = []
# Run executable as shell
# command = [self.executable, *args]
command = self.executable + " " + " ".join(args)
LOG.debug(f'CMD: {command}')
try:
proc = run(command, shell=True, check=True, text=True, capture_output=pipe)
LOG.debug(f"CMD: {self.executable} finished")
except CalledProcessError as err:
LOG.info(f"call to {self.executable} failed with {err}")
raise err
return proc.stdout
class McStas:
''' McStas instrument '''
def __init__(self, instrument_file):
if not isfile(instrument_file):
raise IOError('No such instrument file: "%s"' % instrument_file)
self.path = instrument_file
self.name = splitext(basename(self.path))[0]
self.options = None
self.params = {}
self.version = '%s %s' % (mccode_config.configuration['MCCOGEN'], mccode_config.configuration['MCCODE_VERSION'])
# Setup paths
if os.name == 'nt':
self.cpath = '%s.c' % self.name
else:
self.cpath = './%s.c' % self.name
def set_parameter(self, key, value):
''' Set the value of an experiment parameter '''
self.params[key] = value
def prepare(self, options):
''' Prepare for simultation run '''
self.options = options
def x_path(file):
''' Return external path (relative to self.path) for file '''
return '%s/%s' % (dirname(self.path), basename(file))
# Copy instrument file to cwd if not already there (for compatibility)
if not isfile(basename(self.path)):
shutil.copy2(self.path, ".") # also copies stat information
# Create the path for the binary
if os.name == 'nt':
self.binpath = '%s.%s' % (self.name, mccode_config.platform['EXESUFFIX'])
else:
self.binpath = './%s.%s' % (self.name, mccode_config.platform['EXESUFFIX'])
# Check if c-code should be regenerated by comparing to instr timestamp
existingC = findReusableFile(self.path,
[self.cpath, x_path(self.cpath)])
if self.options.D1 is not None:
options.force_compile = True
if self.options.D2 is not None:
options.force_compile = True
if self.options.D3 is not None:
options.force_compile = True
if self.options.I is not None:
options.force_compile = True
if not options.force_compile and existingC is not None:
LOG.info('Using existing c-file: %s', existingC)
self.cpath = existingC
else:
# Generate C-code (implicit: prepare for --trace mode if not no_main / Vitess)
LOG.info('Regenerating c-file: %s', basename(self.cpath))
mccode_bin_abspath = str( pathlib.Path(mccode_config.directories['bindir']) / options.mccode_bin )
if not options.no_main:
if self.options.I is not None:
Process(mccode_bin_abspath).run(['-t', '-o', self.cpath, self.path, '-I', self.options.I])
else:
Process(mccode_bin_abspath).run(['-t', '-o', self.cpath, self.path])
else:
if self.options.I is not None:
Process(mccode_bin_abspath).run(['--no-main', '-o', self.cpath, self.path, '-I', self.options.I])
else:
Process(mccode_bin_abspath).run(['--no-main', '-o', self.cpath, self.path])
# Check if binary should be regenerated by comparing to c timestamp
existingBin = findReusableFile(self.cpath,
[self.binpath, x_path(self.binpath)])
# Reuse binary if present and up-to-date
if not options.force_compile and existingBin is not None:
LOG.info('Using existing binary: %s', existingBin)
self.binpath = existingBin
return # skip recompilation
LOG.info('Recompiling: %s', self.binpath)
# Setup cflags, use -lm anywhere else than Windows-conda with cl.exe
cflags = ''
if not os.environ.get('CONDA_PREFIX') and "cl.exe" in mccode_config.compilation['CC'].lower():
cflags += '-lm ' # math library
# Special support for conda environment with compilers included. To be
# conservative we (for now?) only apply this when both CONDA_PREFIX and
# LDFLAGS/CFLAGS are set (C++/Fortran would use CXXFLAGS/FFLAGS instead
# of CFLAGS):
if os.environ.get('CONDA_PREFIX'):
if os.environ.get('LDFLAGS'):
cflags += os.environ.get('LDFLAGS') + " "
if os.environ.get('CFLAGS'):
cflags += os.environ.get('CFLAGS') + " "
# Special handling of NVIDIA's OpenACC-aware compiler inside a CONDA env,
# remove certain unsupported flags:
if self.options.openacc and 'nvc' in mccode_config.compilation['OACC']:
Cflags = cflags
Cflags=Cflags.replace('-march=nocona', '')
Cflags=Cflags.replace('-ftree-vectorize', '')
Cflags=Cflags.replace('-fstack-protector-strong', '')
Cflags=Cflags.replace('-fno-plt', '')
Cflags=Cflags.replace('-ffunction-sections', '')
Cflags=Cflags.replace('-pipe', '')
cflags=Cflags
# Parse for instances of CMD() ENV() GETPATH() in the loaded CFLAG entries using fct. evaluate_dependency_str
# MPI
if self.options.mpi:
cflags += mccodelib.cflags.evaluate_dependency_str(mccode_config.compilation['MPIFLAGS'],
options.verbose) + " "
# OpenACC
if self.options.openacc:
cflags += mccodelib.cflags.evaluate_dependency_str(mccode_config.compilation['OACCFLAGS'],
options.verbose) + " "
# NeXus
if self.options.format.lower() == 'nexus':
cflags += mccodelib.cflags.evaluate_dependency_str(
mccode_config.compilation['NEXUSFLAGS'], options.verbose) + " "
# Funneling
if self.options.funnel:
cflags += ' -DFUNNEL '
# Commandline -D flags
if self.options.D1 is not None:
cflags += self.options.D1 + " "
if self.options.D2 is not None:
cflags += self.options.D2 + " "
if self.options.D3 is not None:
cflags += self.options.D3 + " "
# Add "standard CFLAGS" or "no CFLAGS" if not openacc
if not self.options.openacc:
cflags += options.no_cflags and ['-O0'] + " " or mccode_config.compilation['CFLAGS'] + " " # cflags
# Look for CFLAGS in the generated C code
ccode = open(self.cpath, 'rb')
counter = 0
MCCODE_LIB = self.options.mccode_lib
# On windows, replace \ by / for safety
if os.name == 'nt':
MCCODE_LIB = re.sub(r'\\', '/', MCCODE_LIB)
for line in ccode:
line = line.decode().rstrip()
line = re.sub(r'\\', '/', line)
if re.search('CFLAGS=', line):
label, flags = line.split('=', 1)
# Insert NEXUSFLAGS if instrument/comps request this
flags = re.sub(r'\@NEXUSFLAGS\@', mccode_config.compilation['NEXUSFLAGS'], flags)
# Insert GSLFLAGS if instrument/comps request this
flags = re.sub(r'\@GSLFLAGS\@', mccode_config.compilation['GSLFLAGS'], flags)
# Insert XRLFLAGS if instrument/comps request this (McXtrace only)
flags = re.sub(r'\@XRLFLAGS\@', mccode_config.compilation['XRLFLAGS'], flags)
# Support for legacy @MCCODE_LIB@ symbol, with Unix-slashes
flags = re.sub(r'\@MCCODE_LIB\@', re.sub(r'\\', '/', MCCODE_LIB), flags)
# Support CMD(..) and ENV(..) in cflags:
flags = mccodelib.cflags.evaluate_dependency_str(flags, options.verbose)
cflags += flags + " "
counter += 1
if (counter > 20):
break
if any("OPENACC" in cf for cf in cflags):
if any("NeXus" in cf for cf in cflags):
cflags += '-D__GNUC__'+ " "
# cl.exe under conda needs the linking flags at the end...
if os.environ.get('CONDA_PREFIX') and "cl.exe" in mccode_config.compilation['CC'].lower():
libflags = []
otherflags = []
for flag in lexer.split(cflags):
# /link /LIBPATH or .lib file means linking flag
if str(flag).lower().startswith("/l") or str(flag).lower().endswith(r'.lib'):
if not(flag.startswith("/link")):
libflags.append(flag)
# Everthing else
else:
if flag.startswith("-std="): # -std
flag.replace("-std=","/std:")
if flag.startswith("-D"): # -D defines
flag.replace("-D","/D")
if flag.startswith("-U"): # -U undefines
flag.replace("-U","/U")
otherflags.append(flag)
cflags = lexer.join(otherflags) + " /link " + lexer.join(libflags)
# A final check for presence of CONDA_PREFIX strings
if os.environ.get('CONDA_PREFIX'):
if "${CONDA_PREFIX}" in cflags:
cflags=cflags.replace("${CONDA_PREFIX}",os.environ.get('CONDA_PREFIX'))
# Final assembly of compiler commandline
args = ['-o', self.binpath, self.cpath] + lexer.split(cflags)
Process(lexer.quote(options.cc)).run(args)
def run(self, pipe=False, extra_opts=None, override_mpi=None):
''' Run simulation '''
args = []
extra_opts = extra_opts or {}
options = self.options
# Handle proxy options with values
proxy_opts_val = ['trace', 'seed', 'ncount', 'dir', 'format', 'vecsize', 'numgangs', 'gpu_innerloop', 'bufsiz']
proxy_opts_val.extend(('meta-defined', 'meta-type', 'meta-data'))
for opt in proxy_opts_val:
# try extra_opts before options
default = getattr(options, opt.replace('-', '_'))
val = extra_opts.get(opt, default)
if val is not None and val != '':
args.extend([f'--{opt}=' + str(val)])
# Handle proxy options without values (flags)
proxy_opts_flags = ['no-output-files', 'info', 'list-parameters', 'meta-list']
if mccode_config.configuration["MCCODE"] == 'mcstas':
proxy_opts_flags.append('gravitation')
for opt in proxy_opts_flags:
# try extra_opts before options
default = getattr(options, opt.replace('-', '_'))
val = extra_opts.get(opt, default)
if val:
args.append('--%s' % opt)
# Add parameters last
args += ['%s=%s' % (key, value)
for key, value in self.params.items()]
return self.runMPI(args, pipe, override_mpi)
def runMPI(self, args, pipe=False, override_mpi=None):
""" Run McStas, possibly via mpi """
binpath = self.binpath
myformat = self.options.format
# If this is McStas, if format is NeXus and --IDF requested, call the XML-generator
if mccode_config.configuration["MCCODE"] == 'mcstas' and not self.options.info:
if self.options.format.lower() == 'nexus' and self.options.IDF:
idfargs=[]
# Strip off args not understood by the IDF generator
for arg in args:
if '--trace' in arg:
# do nothing
1
elif '--format' in arg:
# do nothing
1
elif '--dir' in arg:
# do nothing
1
elif '--bufsiz' in arg:
# do nothing
1
else:
idfargs.append(arg)
print("Spawning IDF generator:")
print(mccode_config.configuration['IDFGEN'] + " " + self.path + " " + " ".join(idfargs))
Process(mccode_config.configuration['IDFGEN'] + " " + self.path).run(idfargs, pipe=pipe)
# Forward --IDF request to binary
args.append('--IDF')
mpi = self.options.use_mpi
if override_mpi or override_mpi is None and mpi:
LOG.debug('Running via MPI: %s', self.binpath)
binpath = self.options.mpirun
if self.options.mpi == "auto":
LOG.info('Using system default number of mpirun -np processes')
if os.name == 'nt':
mpi_flags = [''] # msmpi mpiexec.exe does not accept --
else:
mpi_flags = ['--'] # ... whereas openmpi mpirun does.
elif int(self.options.mpi) >= 1:
mpi_flags = ['-np', str(self.options.mpi)]
else:
mpi_flags = []
if self.options.machines:
mpi_flags = mpi_flags + ['-machinefile', self.options.machines]
if self.options.openacc and not os.name == 'nt':
mpi_flags = mpi_flags + [mccode_config.directories['bindir'] + '/' + mccode_config.configuration['MCCODE'] + '-acc_gpu_bind']
args = mpi_flags + [self.binpath] + args
return Process(binpath).run(args, pipe=pipe)
def get_info(self):
return McStasInfo(self.runMPI(['--info'], pipe=True))
class Detector(object):
''' A detector representation with its integrated values and statistics.'''
# this is used in optimisation.py
def __init__(self, name, intensity, error, count, path, statistics):
self.name = name
self.intensity = float(intensity)
self.error = float(error)
self.count = float(count)
self.path = path
self.values= numpy.array([ intensity, error, count ])
# get statistics
d = []
for sub in statistics.split(';'): # separate the 'name=value;' bits:
if '=' in sub:
d.append(map(str.strip, sub.split('=',1)))
d = dict(d)
if not 'X0' in d:
d['X0'] = 0
if not 'dX' in d:
d['dX'] = 1
if not 'Y0' in d:
d['Y0'] = 0
if not 'dY' in d:
d['dY'] = 1
self.X0 = float(d['X0'])
self.dX = float(d['dX'])
self.Y0 = float(d['Y0'])
self.dY = float(d['dY'])
if not self.dX:
self.dX = 1
if not self.dY:
if self.dX:
self.dY = self.dX
else:
self.dY = 1
class McStasInfo:
''' Parsing McStas experiment information (--info) '''
PARAMETERS_RE = re.compile(r'^\s*Parameters:(.*)', flags=re.MULTILINE)
SEPERATOR_RE = re.compile(r'^([^:]+):\s*')
QUOTE_RE = re.compile(r'^(\s*[^:]+):\s*([^\[\s].*)$', flags=re.MULTILINE)
GROUP_RE = re.compile(r'begin ([^\s]+)(.+)end \1', flags=re.DOTALL)
PARAM_RE = re.compile(r'^\s*Param:\s+"', flags=re.MULTILINE)
def __init__(self, data):
self.data = data
self.info = self._parse_info()
def _parse_info(self):
"""
Parse the raw McStas info output
The output resembles YAML but not quite.
It's converted to YAML by:
0. Ensuring a space after 'key:' -> 'key: '
1. Adding qoutes 'key: value' -> 'key: "value"'
2. Changing 'begin foobar\n ...\n end foobar' -> 'foobar:\n'
3. Add unique suffix number to each param:
Param: lambda=0.7
Param: DM=1.8
-->
Param0: lambda=0.7
Param1: DM=1.8
4. Split up 'Parameters' to form a list
"""
def escape(line):
# ''' Escape \ and " '''
return line.replace('\\', '\\\\').replace('"', r'\"')
def quote(match):
''' Quote a value '''
return '%s: "%s"' % (match.group(1), escape(match.group(2)))
def param_number(match):
''' Assign unique number to each param '''
param_number.prev_param_number += 1
return match.group(0).replace('Param',
'Param%i' % param_number.prev_param_number)
# start count at 0 (previous is -1)
setattr(param_number, 'prev_param_number', -1)
def parameters_to_list(match):
old_str = match.group(1)
if old_str.strip():
new_str = ' [%s]' % ','.join(match.group(1).split())
return match.group(0).replace(old_str, new_str)
return match.group(0).strip() + ' []'
yaml_str = self.data
yaml_str = self.PARAMETERS_RE.sub(parameters_to_list, yaml_str)
yaml_str = self.SEPERATOR_RE.sub(r'\1: ', yaml_str)
yaml_str = self.QUOTE_RE.sub(quote, yaml_str)
yaml_str = self.GROUP_RE.sub(r'\1:\2', yaml_str)
yaml_str = self.PARAM_RE.sub(param_number, yaml_str)
return yaml.load(yaml_str)
def get(self, key):
return self.info[key]
def get_simulation(self):
return self.get('simulation')
def get_instrument(self):
return self.get('instrument')
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