1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601
|
#!/usr/bin/env python3
#Suppress 'loading xxx configuration' print statement, since it might interfere
#with printouts of e.g. --version, --showcfg, ...:
import os
os.environ['MCCODE_SUPPRESS_LOAD_CONFIG_PRINT_STATEMENT']='1'
from os import mkdir
from os.path import isfile, isdir, abspath, dirname, basename, join
from shutil import copyfile
from optparse import OptionParser, OptionGroup, OptionValueError
from decimal import Decimal, InvalidOperation
from datetime import datetime
from mccode import McStas, Process
from optimisation import Scanner, LinearInterval, MultiInterval, Optimizer
# import config
import sys
sys.path.insert(0,join(dirname(__file__), '..'))
from mccodelib import mccode_config
from log import getLogger, setupLogger, setLogLevel, McRunException
from log import DEBUG
LOG = getLogger('main')
# File path friendly date format (avoid ':' and white space)
DATE_FORMAT_PATH = "%Y%m%d_%H%M%S"
# list of scipy default optimizers
# see: https://docs.scipy.org/doc/scipy/reference/generated/scipy.optimize.minimize.html
MINIMIZE_METHODS = ['powell', 'nelder-mead', 'cg', 'bfgs', 'newton-cg',
'l-bfgs-b', 'tnc', 'cobyla', 'slsqp', 'trust-constr',
'dogleg', 'trust-ncg', 'trust-exact', 'trust-krylov']
# Helper functions
def build_checker(accept, msg='Invalid value'):
''' Build checker from accept() function '''
def checker(option, _opt_str, value, parser):
''' value must be acceptable '''
if not accept(value):
raise OptionValueError('option %s: %s (was: "%s")' % \
(option, msg, value))
# Update parser with accepted value
setattr(parser.values, option.dest, value)
return checker
def add_mcrun_options(parser):
''' Add option group for McRun options to parser '''
# McRun options
opt = OptionGroup(parser, '%s options' % (mccode_config.configuration["MCRUN"]))
add = opt.add_option
add('-c', '--force-compile',
action='store_true',
help='force rebuilding of instrument')
add('-I',
metavar='I',
help='Append to McCode search path (implies -c)')
add('--D1',
metavar='D1',
help='Set extra -D args (implies -c)')
add('--D2',
metavar='D2',
help='Set extra -D args (implies -c)')
add('--D3',
metavar='D3',
help='Set extra -D args (implies -c)')
add('-p', '--param',
metavar='FILE',
help='Read parameters from file FILE')
add('-N', '--numpoints',
type=int, metavar='NP',
help='Set number of scan points')
add('-L', '--list',
action='store_true',
help='Use a fixed list of points for linear scanning')
add('-M', '--multi',
action='store_true',
help='Run a multi-dimensional scan')
add('--autoplot',
action='store_true',
help='Open plotter on generated dataset')
add('--invcanvas',
action='store_true',
help='Forward request for inverted canvas to plotter')
add('--autoplotter',
action='store',
type=str,
help='Specify the plotter used with --autoplot')
add('--embed',
action='store_true', default=True,
help='Store copy of instrument file in output directory')
# Multiprocessing
add('--mpi',
metavar='NB_CPU',
help='Spread simulation over NB_CPU machines using MPI')
# Accellerator-support
add('--openacc',
action='store_true', default=False,
help='parallelize using openacc')
add('--funnel',
action='store_true', default=False,
help='funneling simulation flow, e.g. for mixed CPU/GPU')
add('--machines',
metavar='machines',
help='Defines path of MPI machinefile to use in parallel mode')
# Optimisation
add('--optimise-file',
metavar='FILE',
help='Store scan results in FILE '
'(defaults to: "mccode.dat")')
add('--no-cflags',
action='store_true', default=False,
help='Disable optimising compiler flags for faster compilation')
add('--no-main',
action='store_true', default=False,
help='Do not generate a main(), e.g. for use with mcstas2vitess.pl. Implies -c')
add('--verbose',
action='store_true', default=False,
help='Enable verbose output')
add('--write-user-config',
action='store_true', default=False,
help='Generate a user config file')
add('--override-config',
metavar='PATH', default=False,
help='Load config file from specific dir')
add('--optimize',
action='store_true', default=False,
help='Optimize instrument variable parameters to maximize monitors')
add(
"--optimize-maxiter",
metavar="optimize_maxiter",
type=int,
help="Maximum number of optimization iterations to perform. Default=1000",
nargs=1,
default=1000,
)
add(
"--optimize-tol",
metavar="optimize_tol",
type=float,
help="Tolerance for optimization termination. When optimize-tol is specified, the selected optimization algorithm sets some relevant solver-specific tolerance(s) equal to optimize-tol",
nargs=1,
)
add(
"--optimize-method",
metavar='optimize_method',
type=str,
help='Optimization solver in ' + str(MINIMIZE_METHODS) + '\n' +
'(default: ' + MINIMIZE_METHODS[0] + ')' + '\n' +
'You can use your custom method method(fun, x0, args, **kwargs, **options). Please refer to scipy documentation for proper use of it:' + '\n' +
'https://docs.scipy.org/doc/scipy/reference/generated/scipy.optimize.minimize.html?highlight=minimize',
nargs=1,
default=MINIMIZE_METHODS[0],
)
add(
"--optimize-eval",
metavar='optimize_eval',
type=str,
help='Optimization expression to evaluate for each detector "d" structure. You may combine:\n' +
'"d.intensity" The detector intensity;\n' +
'"d.error" The detector intensity uncertainty;\n' +
'"d.values" An array with [intensity, error, counts];\n' +
'"d.X0 d.Y0" Center of signal (1st moment);\n' +
'"d.dX d.dY" Width of signal (2nd moment).\n' +
'Default is "d.intensity". Examples are: \n' +
'"d.intensity/d.dX" and "d.intensity/d.dX/d.dY"',
nargs=1,
default=None,
)
add(
"--optimize-minimize",
action='store_true',
help='Choose to minimize the monitors instead of maximize',
)
add(
"--optimize-monitor",
metavar="optimize_monitor",
type=str,
help="Name of a single monitor to optimize (default is to use all)",
nargs=1,
default="",
)
# --optimize-maxiter maxiter max iter of optimization
# --tol tol tolerance criteria to end the optimization
# --method method Method to maximize the intensity in ['nelder-mead', 'powell', 'cg', 'bfgs', 'newton-cg', 'l-bfgs-b', 'tnc', 'cobyla', 'slsqp', 'trust-constr', 'dogleg', 'trust-ncg', 'trust-exact', 'trust-krylov']
# (default: nelder-mead)
# You can use your own method by entering something else, it will add it as a librairy. Please refer to scipy documentation for proper use of it:
# https://docs.scipy.org/doc/scipy/reference/generated/scipy.optimize.minimize.html?highlight=minimize
# --minimize choose to minimize the function if needed
# --monitor monitor monitor name
cfg_items = ['bindir','libdir','resourcedir','tooldir']
cfg_items_prettyprint = '"%s", and "%s"'%('", "'.join(cfg_items[:-1]),cfg_items[-1])
add(
"--showcfg", choices=cfg_items, metavar="ITEM",
help="Print selected cfg item and exit (paths are resolved and absolute). Allowed values are %s."%cfg_items_prettyprint
)
parser.add_option_group(opt)
def add_mcstas_options(parser):
''' Add option group for McStas options to parser '''
opt = OptionGroup(parser, 'Instrument options')
add = opt.add_option
# Misc options
check_seed = build_checker(lambda seed: seed != 0,
'SEED cannot be 0')
add('-s', '--seed',
metavar='SEED', type=int, action='callback', callback=check_seed,
help='Set random seed (must be: SEED != 0)')
add('-n', '--ncount',
metavar='COUNT', type=float, default=1000000,
help='Set number of %s to simulate' % (mccode_config.configuration["PARTICLE"]))
add('-t', '--trace',
metavar='trace', type=int, default=0,
help='Enable trace of %s through instrument' % (mccode_config.configuration["PARTICLE"]))
if (mccode_config.configuration["MCCODE"] == 'mcstas'):
add('-g', '--gravitation', '--gravity',
action='store_true', default=False,
help='Enable gravitation for all trajectories')
# Data options
dir_exists = lambda path: isdir(abspath(path))
def check_file(exist=True):
''' Validate the path to a file '''
if exist:
is_valid = isfile
else:
def is_valid(path):
''' Ensure path to file exists and filename is provided '''
if path == "." or path == "./" or path == ".\\":
return True
if not dir_exists(dirname(path)):
return False
return not isdir(abspath(path))
return build_checker(is_valid, 'invalid path')
add('-d', '--dir',
metavar='DIR', type=str,
action='callback', callback=check_file(exist=False),
help='Put all data files in directory DIR')
add('--format',
metavar='FORMAT', default='McCode',
help='Output data files using format FORMAT, usually McCode or NeXus '
'(format list obtained from <instr>.%s -h)' % mccode_config.platform["EXESUFFIX"])
# --IDF-option only makes sense in McStas case
if (mccode_config.configuration["MCCODE"] == 'mcstas'):
add('--IDF',
action='store_true', default=False,
help='Flag to attempt inclusion of XML-based IDF when --format=NeXus '
'(format list obtained from <instr>.%s -h)' % mccode_config.platform["EXESUFFIX"])
add('--bufsiz',
metavar='BUFSIZ', default=mccode_config.configuration["NDBUFFERSIZE"],
help='Monitor_nD list/buffer-size (defaults to '+mccode_config.configuration["NDBUFFERSIZE"]+')')
add('--vecsize',
metavar='VECSIZE', default='',
help='vector length in OpenACC parallel scenarios')
add('--numgangs',
metavar='NUMGANGS', default='',
help='number of \'gangs\' in OpenACC parallel scenarios')
add('--gpu_innerloop',
metavar='INNERLOOP', default='',
help='Maximum particles in an OpenACC kernel run. (If INNERLOOP is smaller than ncount we repeat)')
add('--no-output-files',
action='store_true', default=False,
help='Do not write any data files')
# Information
add('-i', '--info',
action='store_true', default=False,
help='Detailed instrument information')
add('--list-parameters', action='store_true', default=False,
help='Print the instrument parameters to standard out')
add('--meta-list', action='store_true', default=False, help='Print all metadata defining component names')
add('--meta-defined', default=None, help="Print metadata names for component, or indicate if component:name exists")
add('--meta-type', default=None, help="Print metadata type for component:name")
add('--meta-data', default=None, help="Print metadata for component:name")
parser.add_option_group(opt)
def expand_options(options):
''' Add extra options based on previous choices '''
# McCode version and library
options.mccode_bin = mccode_config.configuration['MCCOGEN']
options.mccode_lib = mccode_config.configuration['MCCODE_LIB_DIR']
# MPI
if options.mpi is not None:
options.use_mpi = True
if options.openacc is True:
options.cc = mccode_config.compilation['OACC']
else:
options.cc = mccode_config.compilation['MPICC']
options.mpirun = mccode_config.compilation['MPIRUN']
elif options.openacc is True:
options.use_openacc = True
options.cc = mccode_config.compilation['OACC']
options.use_mpi = False
else:
options.use_mpi = False
options.cc = mccode_config.compilation['CC']
# Check if options.cc is a bareword 'command' or a full path
if not dirname(options.cc) == '':
if not os.path.exists(options.cc):
LOG.warning('Full-path compiler "%s" not found!!', options.cc)
options.cc=basename(options.cc)
LOG.warning('Attempting replacement by "%s"', options.cc)
if options.funnel is not None:
options.use_funnel = True
# Output dir
if options.dir is None:
instr = options.instr
instr = instr.endswith('.instr') and instr[:-6] or instr
# use unique directory when unspecified
options.dir = "%s_%s" % \
(basename(instr),
datetime.strftime(datetime.now(), DATE_FORMAT_PATH))
# alert user
LOG.info('No output directory specified (--dir)')
# Output file
if options.optimise_file is None:
# use mccode.dat when unspecified
options.optimise_file = '%s/mccode.dat' % options.dir
if options.optimize:
options.optimize_methods = MINIMIZE_METHODS
def is_decimal(string):
''' Check if string is parsable as decimal/float '''
try:
Decimal(string)
return True
except InvalidOperation:
return False
def get_parameters(options):
''' Get fixed and scan/optimise parameters '''
fixed_params = {}
intervals = {}
for param in options.params:
if '=' in param:
key, value = param.split('=', 1)
interval = value.split(',')
# When just one point is present, fix as constant
if len(interval) == 1:
fixed_params[key] = value
else:
LOG.debug('interval[%s]: %s', key, interval)
intervals[key] = interval
else:
LOG.warning('Ignoring invalid parameter: "%s"', param)
return (fixed_params, intervals)
def find_instr_file(instr):
# Remove [-mpi].out to avoid parsing a binary file
instr = clean_quotes(instr)
if instr.endswith("-mpi." + mccode_config.platform['EXESUFFIX']):
instr = instr[:-(5 + len(mccode_config.platform['EXESUFFIX']))]
if instr.endswith("." + mccode_config.platform['EXESUFFIX']):
instr = instr[:-(1 + len(mccode_config.platform['EXESUFFIX']))]
# Append ".instr" if needed
if not isfile(instr) and isfile(instr + ".instr"):
instr += ".instr"
return instr
def clean_quotes(string):
''' Remove all leading and ending quotes (" and \') '''
return string.strip('"' + "'")
def main():
''' Main routine '''
setupLogger()
# Add options
usage = ('usage: %prog [-cpnN] Instr [-sndftgahi] '
'params={val|min,max|min,guess,max}...')
parser = OptionParser(usage, version=mccode_config.configuration['MCCODE_VERSION'])
add_mcrun_options(parser)
add_mcstas_options(parser)
# Parse options
(options, args) = parser.parse_args()
if options.showcfg:
#For now, all options are actually directly available as keys in the
#mccode_config.directories dictionary:
assert options.showcfg in mccode_config.directories.keys()
print(mccode_config.directories[options.showcfg])
raise SystemExit
# Write user config file and exit
if options.write_user_config:
mccode_config.save_user_config()
raise SystemExit
# Override system and user level config files if prompted
if options.override_config:
mccode_config.load_config(options.override_config)
mccode_config.check_env_vars()
# Extract instrument and parameters
if len(args) == 0:
print(parser.get_usage())
parser.exit()
# Set path of instrument-file after locating it
options.instr = find_instr_file(args[0])
if options.param:
# load params from file
text = open(options.param).read()
import re
params = re.findall(r'[\w0-9]+=[^=\s]+', text)
options.params = map(clean_quotes, params)
else:
# Clean out quotes (perl mcgui requires this step)
options.params = map(clean_quotes, args[1:])
# On windows, ensure that backslashes in the filename are escaped
if sys.platform == "win32":
options.instr = options.instr.replace("\\", "\\\\")
# Fill out extra information
expand_options(options)
if options.verbose:
setLogLevel(DEBUG)
# Inform user of what is happening
# TODO: More info?
LOG.info('Using directory: "%s"' % options.dir)
if options.dir == "." or options.dir == "./" or options == ".\\":
LOG.warning('Existing files in "%s" will be overwritten!' % options.dir)
LOG.warning(' - and datafiles catenated...')
options.dir = '';
# Run McStas
mcstas = McStas(options.instr)
mcstas.prepare(options)
(fixed_params, intervals) = get_parameters(options)
# Indicate end of setup / start of computations
LOG.info('===')
if options.info or options.list_parameters or \
options.meta_list or options.meta_defined or options.meta_type or options.meta_data:
mcstas.run(override_mpi=False)
exit()
# Set fixed parameters
for key, value in fixed_params.items():
mcstas.set_parameter(key, value)
# Check for linear scanning
interval_points = None
# Can't both do list and interval scanning
if options.list and options.numpoints:
raise OptionValueError('--numpoints cannot be used with --list')
if options.list:
if len(intervals) == 0:
raise OptionValueError(
'--list was chosen but no lists was presented.')
pointlist = list(intervals.values())
points = len(pointlist[0])
if not (all(map(lambda i: len(i) == points, intervals.values()))):
raise OptionValueError(
'All variables much have an equal amount of points.')
interval_points = LinearInterval.from_list(
points, intervals)
scan = options.multi or options.numpoints
if (options.numpoints is not None and options.numpoints < 2) or (scan and options.numpoints is None):
raise OptionValueError((f'Cannot scan variable(s) {", ".join(intervals)} using only one data point. '
'Please use -N to specify the number of points.'))
## ## This *was* unreachable due to its indentation. Should it be removed entirely?
# # Check that input is valid decimals
# if not all(map(lambda i: len(i) == 2 and all(map(is_decimal, i)), intervals.values())):
# raise OptionValueError(f'Could not parse intervals -- result: {intervals}')
if options.multi is not None:
interval_points = MultiInterval.from_range(options.numpoints, intervals)
elif options.numpoints is not None:
interval_points = LinearInterval.from_range(options.numpoints, intervals)
# Parameters for linear scanning present
if interval_points:
scanner = Scanner(mcstas, intervals)
scanner.set_points(interval_points)
if (not options.dir == ''):
mkdir(options.dir)
scanner.run() # in optimisation.py
elif options.optimize:
optimizer = Optimizer(mcstas, intervals)
if (not options.dir == ''):
mkdir(options.dir)
optimizer.run() # in optimisation.py
else:
# Only run a simulation if we have a nonzero ncount
if options.ncount != 0.0 or options.trace:
mcstas.run() # in mccode.py
if isdir(options.dir):
LOG.info('Placing instr file copy %s in dataset %s', options.instr, options.dir)
copyfile(options.instr, join(options.dir, basename(options.instr)))
cfile = os.path.splitext(options.instr)[0] + ".c"
if os.path.exists(cfile):
LOG.info('Placing generated c-code copy %s in dataset %s', cfile, options.dir)
copyfile(cfile, join(options.dir, basename(cfile)))
if options.autoplot is not None:
autoplotter = mccode_config.configuration['MCPLOT']
# apply selected autoplotter, if used
if options.autoplotter is not None:
autoplotter = options.autoplotter
if isdir(options.dir):
LOG.info('Running plotter %s on dataset %s', autoplotter, options.dir)
if not options.invcanvas:
Process(autoplotter).run([options.dir])
else:
Process(autoplotter).run([options.dir, '--invcanvas'])
if __name__ == '__main__':
try:
mccode_config.load_config("user")
mccode_config.check_env_vars()
main()
except KeyboardInterrupt:
LOG.fatal('User interrupt.')
except OptionValueError as e:
LOG.fatal(str(e))
except McRunException as e:
LOG.fatal(str(e))
|