diff --git a/src/xfel_calibrate/calibrate.py b/src/xfel_calibrate/calibrate.py
index 27403447dd7ce31688cdf405c6367e518104bd30..961d39a7e5660b956714b1ec90711462561c4f49 100755
--- a/src/xfel_calibrate/calibrate.py
+++ b/src/xfel_calibrate/calibrate.py
@@ -25,14 +25,11 @@ import yaml
import cal_tools.tools
from .finalize import tex_escape
-from .notebooks import notebooks
from .nb_args import (
consolize_name,
- deconsolize_args,
- extend_params,
first_markdown_cell,
get_notebook_function,
- make_extended_parser,
+ parse_argv_and_load_nb,
set_figure_format,
)
from .settings import (
@@ -581,52 +578,9 @@ def run(argv=None):
if argv is None:
argv = sys.argv
- parser = make_extended_parser(argv)
- args = deconsolize_args(vars(parser.parse_args(argv[1:])))
- detector = args["detector"].upper()
- caltype = args["type"].upper()
- sequential = args["no_cluster_job"]
-
- # Pick out any arguments that may prevent reproducibility from
- # working, sorted alphabetically and converted back to their
- # canonical representation.
- not_reproducible_args = sorted(
- ('--' + x.replace('_', '-')
- for x in ['skip_env_freeze']
- if args[x]))
-
- # If any of these arguments are set, present a warning.
- if not_reproducible_args:
- print('WARNING: One or more command line arguments ({}) may prevent '
- 'this specific correction result from being reproducible based '
- 'on its metadata. It may not be possible to restore identical '
- 'output data files when they have been deleted or lost. Please '
- 'ensure that the data retention policy of the chosen storage '
- 'location is sufficient for your '
- 'needs.'.format(', '.join(not_reproducible_args)))
-
- if not args['not_reproducible']:
- # If not explicitly specified that reproducibility may be
- # broken, remind the user and exit.
- print('To proceed, you can explicitly allow reproducibility to '
- 'be broken by adding --not-reproducible')
- sys.exit(1)
-
- reproducible = False
- else:
- reproducible = True
-
- try:
- nb_info = notebooks[detector][caltype]
- except KeyError:
- print("Not one of the known calibrations or detectors")
- return 1
-
- pre_notebooks = nb_info.get("pre_notebooks", [])
- notebook = nb_info["notebook"]
- dep_notebooks = nb_info.get("dep_notebooks", [])
- concurrency = nb_info.get("concurrency", {'parameter': None})
+ args, nb_details = parse_argv_and_load_nb(argv)
+ concurrency = nb_details.concurrency
concurrency_par = args["concurrency_par"] or concurrency['parameter']
if concurrency_par == concurrency['parameter']:
# Use the defaults from notebook.py to split the work into several jobs
@@ -637,22 +591,14 @@ def run(argv=None):
# don't use the associated settings from there.
concurrency_defval = concurrency_func = None
-
- notebook_path = Path(PKG_DIR, notebook)
- nb = nbformat.read(notebook_path, as_version=4)
-
- # extend parameters if needed
- ext_func = nb_info.get("extend parms", None)
- if ext_func is not None:
- extend_params(nb, ext_func, argv)
-
- parms = extract_parameters(nb, lang='python')
+ notebook_path = nb_details.path
+ nb = nb_details.contents
title, author = extract_title_author(nb)
version = get_pycalib_version()
if not title:
- title = "{} {} Calibration".format(detector, caltype)
+ title = f"{nb_details.detector} {nb_details.caltype} Calibration"
if not author:
author = "anonymous"
if not version:
@@ -663,20 +609,24 @@ def run(argv=None):
run_uuid = f"t{datetime.now().strftime('%y%m%d_%H%M%S')}"
# check if concurrency parameter is given and we run concurrently
- if not any(p.name == "parameter" for p in parms) and concurrency_par is not None:
+ if not any(p.name == "parameter" for p in nb_details.default_params) and concurrency_par is not None:
msg = f"Notebook cannot be run concurrently: no {concurrency_par} parameter"
warnings.warn(msg, RuntimeWarning)
# If not explicitly specified, use a new profile for ipcluster
- if args.get("cluster_profile") in {None, parser.get_default("cluster_profile")}:
- args['cluster_profile'] = "slurm_prof_{}".format(run_uuid)
+ default_params_by_name = {p.name: p.value for p in nb_details.default_params}
+ if 'cluster_profile' in default_params_by_name:
+ if args.get("cluster_profile") == default_params_by_name["cluster_profile"]:
+ args['cluster_profile'] = "slurm_prof_{}".format(run_uuid)
# create a temporary output directory to work in
- run_tmp_path = os.path.join(temp_path, f"slurm_out_{detector}_{caltype}_{run_uuid}")
+ run_tmp_path = os.path.join(
+ temp_path, f"slurm_out_{nb_details.detector}_{nb_details.caltype}_{run_uuid}"
+ )
os.makedirs(run_tmp_path)
# Write all input parameters to rst file to be included to final report
- parms = parameter_values(parms, **args)
+ parms = parameter_values(nb_details.default_params, **args)
make_par_table(parms, run_tmp_path)
# And save the invocation of this script itself
save_executed_command(run_tmp_path, version, argv)
@@ -688,7 +638,7 @@ def run(argv=None):
)
# wait on all jobs to run and then finalize the run by creating a report from the notebooks
- out_path = Path(default_report_path) / detector.upper() / caltype.upper() / datetime.now().isoformat()
+ out_path = Path(default_report_path) / nb_details.detector / nb_details.caltype / datetime.now().isoformat()
if try_report_to_output:
if "out_folder" in args:
out_path = Path(args["out_folder"]).absolute()
@@ -712,11 +662,9 @@ def run(argv=None):
print(f"report_to path contained no path, saving report in '{out_path}'")
report_to = out_path / report_to
- user_venv = nb_info.get("user", {}).get("venv")
- if user_venv:
- user_venv = Path(user_venv.format(**args))
- print("Using specified venv:", user_venv)
- python_exe = str(user_venv / 'bin' / 'python')
+ if nb_details.user_venv:
+ print("Using specified venv:", nb_details.user_venv)
+ python_exe = str(nb_details.user_venv / 'bin' / 'python')
else:
python_exe = python_path
@@ -731,7 +679,7 @@ def run(argv=None):
metadata["pycalibration-version"] = version
metadata["report-path"] = f"{report_to}.pdf" if report_to \
else '# REPORT SKIPPED #'
- metadata['reproducible'] = reproducible
+ metadata['reproducible'] = not args['not_reproducible']
metadata["concurrency"] = {
'parameter': concurrency_par,
'default': concurrency_defval,
@@ -766,8 +714,7 @@ def run(argv=None):
pre_jobs = []
cluster_cores = concurrency.get("cluster cores", 8)
# Check if there are pre-notebooks
- for pre_notebook in pre_notebooks:
- pre_notebook_path = Path(PKG_DIR, pre_notebook)
+ for pre_notebook_path in nb_details.pre_paths:
lead_nb = nbformat.read(pre_notebook_path, as_version=4)
pre_jobs.append(prepare_job(
run_tmp_path, lead_nb, pre_notebook_path, args,
@@ -794,7 +741,7 @@ def run(argv=None):
defcval = get_par_attr(parms, concurrency_par, 'value')
if defcval is not None:
print(f"Concurrency parameter '{concurrency_par}' "
- f"is taken from '{notebook}'")
+ f"is taken from '{notebook_path}'")
cvals = defcval if isinstance(defcval, (list, tuple)) else [defcval]
if concurrency_func:
@@ -834,8 +781,7 @@ def run(argv=None):
# Prepare dependent notebooks (e.g. summaries after correction)
dep_jobs = []
- for i, dep_notebook in enumerate(dep_notebooks):
- dep_notebook_path = Path(PKG_DIR, dep_notebook)
+ for i, dep_notebook_path in enumerate(nb_details.dep_paths):
dep_nb = nbformat.read(dep_notebook_path, as_version=4)
dep_jobs.append(prepare_job(
run_tmp_path, dep_nb, dep_notebook_path, args,
@@ -859,7 +805,7 @@ def run(argv=None):
print("Files prepared, not executing now (--prepare-only option).")
print("To execute the notebooks, run:")
rpt_opts = ''
- if user_venv is not None:
+ if nb_details.user_venv is not None:
rpt_opts = f'--python {python_exe}'
print(f" python -m xfel_calibrate.repeat {run_tmp_path} {rpt_opts}")
return
@@ -867,7 +813,7 @@ def run(argv=None):
submission_time = datetime.now().strftime('%Y-%m-%dT%H:%M:%S')
# Launch the calibration work
- if sequential:
+ if args["no_cluster_job"]:
print("Running notebooks directly, not via Slurm...")
errors = job_chain.run_direct()
joblist = []
@@ -899,7 +845,7 @@ def run(argv=None):
fmt_args=fmt_args,
temp_path=run_tmp_path,
job_list=joblist,
- sequential=sequential,
+ sequential=args["no_cluster_job"],
))
if any(j is not None for j in joblist):
diff --git a/src/xfel_calibrate/nb_args.py b/src/xfel_calibrate/nb_args.py
index 45aa4a9f3cbbeabe5de002f76f70824fad38af4d..c8b9f7ebf9217926145d70a3d024ff2bfbfa7bb6 100644
--- a/src/xfel_calibrate/nb_args.py
+++ b/src/xfel_calibrate/nb_args.py
@@ -8,9 +8,12 @@ import re
import string
import sys
import warnings
+from dataclasses import dataclass
+from pathlib import Path
+from typing import Any, Dict, List, Optional, Tuple
import nbformat
-from nbparameterise import extract_parameters
+from nbparameterise import extract_parameters, Parameter
from .notebooks import notebooks
@@ -148,20 +151,18 @@ def consolize_name(name):
return name.replace("_", "-")
-def add_args_from_nb(nb, parser, cvar=None, no_required=False):
+def add_args_from_nb(parms, parser, cvar=None, no_required=False):
"""Add argparse arguments for parameters in the first cell of a notebook.
Uses nbparameterise to extract the parameter information. Each foo_bar
parameter gets a --foo-bar command line option.
Boolean parameters get a pair of flags like --abc and --no-abc.
- :param nb: NotebookNode object representing a loaded .ipynb file
- :param parser: argparse.ArgumentParser instance
+ :param parms: List of nbparameterise Parameter objects
+ :param parser: argparse.ArgumentParser instance to modify
:param str cvar: Name of the concurrency parameter.
:param bool no_required: If True, none of the added options are required.
"""
- parser.description = make_epilog(nb)
- parms = extract_parameters(nb, lang='python')
for p in parms:
helpstr = ("Default: %(default)s" if not p.comment
@@ -333,8 +334,22 @@ def extend_params(nb, extend_func_name, argv):
fcc["source"] += "\n" + extension
-def make_extended_parser(argv) -> argparse.ArgumentParser:
- """Create an ArgumentParser using information from the notebooks"""
+@dataclass
+class NBDetails:
+ """Details of a notebook-based workflow to run"""
+ detector: str # e.g. AGIPD
+ caltype: str # e.g. CORRECT
+ path: Path
+ pre_paths: List[Path] # Notebooks to run before the main notebook
+ dep_paths: List[Path] # Notebooks to run after the main notebooks
+ contents: nbformat.NotebookNode
+ default_params: List[Parameter]
+ concurrency: Dict[str, Any] # Contents as in notebooks.py
+ user_venv: Optional[Path]
+
+
+def parse_argv_and_load_nb(argv) -> Tuple[Dict, NBDetails]:
+ """Parse command-line arguments for xfel-calibrate to run a notebook"""
# extend the parser according to user input
# the first case is if a detector was given, but no calibration type
if len(argv) == 3 and "-h" in argv[2]:
@@ -377,9 +392,11 @@ def make_extended_parser(argv) -> argparse.ArgumentParser:
nb = nbformat.read(nbpath, as_version=4)
msg += make_epilog(nb, caltype=caltype)
- return make_initial_parser(epilog=msg)
+ make_initial_parser(epilog=msg).parse_args(argv[1:])
+ sys.exit() # parse_args should already exit for --help
elif len(argv) <= 3:
- return make_initial_parser()
+ make_initial_parser().parse_args(argv[1:])
+ sys.exit() # parse_args should already exit - not enough args
# A detector and type was given. We derive the arguments
# from the corresponding notebook
@@ -390,6 +407,31 @@ def make_extended_parser(argv) -> argparse.ArgumentParser:
print("Not one of the known calibrations or detectors")
sys.exit(1)
+ # Pick out any arguments that may prevent reproducibility from
+ # working, sorted alphabetically and converted back to their
+ # canonical representation.
+ not_reproducible_args = sorted(
+ ('--' + x.replace('_', '-')
+ for x in ['skip_env_freeze']
+ if args[x]))
+
+ # If any of these arguments are set, present a warning.
+ if not_reproducible_args:
+ print('WARNING: One or more command line arguments ({}) may prevent '
+ 'this specific correction result from being reproducible based '
+ 'on its metadata. It may not be possible to restore identical '
+ 'output data files when they have been deleted or lost. Please '
+ 'ensure that the data retention policy of the chosen storage '
+ 'location is sufficient for your '
+ 'needs.'.format(', '.join(not_reproducible_args)))
+
+ if not args['not_reproducible']:
+ # If not explicitly specified that reproducibility may be
+ # broken, remind the user and exit.
+ print('To proceed, you can explicitly allow reproducibility to '
+ 'be broken by adding --not-reproducible')
+ sys.exit(1)
+
if nb_info["notebook"]:
notebook = os.path.join(PKG_DIR, nb_info["notebook"])
else:
@@ -413,7 +455,7 @@ def make_extended_parser(argv) -> argparse.ArgumentParser:
nb_info["notebook"] = user_notebook_path.format(**vars(user_notebook_args))
notebook = nb_info["notebook"]
- cvar = nb_info.get("concurrency", {}).get("parameter", None)
+ concurrency = nb_info.get("concurrency", {'parameter': None})
nb = nbformat.read(notebook, as_version=4)
@@ -422,8 +464,26 @@ def make_extended_parser(argv) -> argparse.ArgumentParser:
if ext_func is not None:
extend_params(nb, ext_func, argv)
- # No extend parms function - add statically defined parameters from the
- # first code cell
+ default_params = extract_parameters(nb, lang='python')
+
parser = make_initial_parser()
- add_args_from_nb(nb, parser, cvar=cvar)
- return parser
+ parser.description = make_epilog(nb)
+ add_args_from_nb(default_params, parser, cvar=concurrency['parameter'])
+
+ arg_dict = deconsolize_args(vars(parser.parse_args(argv[1:])))
+
+ user_venv = nb_info.get("user", {}).get("venv")
+ if user_venv is not None:
+ user_venv = Path(user_venv.format(**arg_dict))
+
+ return arg_dict, NBDetails(
+ detector=args.detector.upper(),
+ caltype=args.type.upper(),
+ path=Path(notebook),
+ pre_paths=[Path(PKG_DIR, p) for p in nb_info.get('pre_notebooks', [])],
+ dep_paths=[Path(PKG_DIR, p) for p in nb_info.get('dep_notebooks', [])],
+ contents=nb,
+ default_params=default_params,
+ concurrency=concurrency,
+ user_venv=user_venv,
+ )