def generate_workflow(self):
"Generate a workflow (DAX, config files, and replica catalog)"
ts = datetime.utcnow().strftime('%Y%m%dT%H%M%SZ')
dax = ADAG("mgrast-prod-%s" % ts)
# These are all the global input files for the workflow
metagenome = File(self.mgfile)
self.add_replica(self.mgfile, os.path.abspath(self.mgfile))
# QC job
qcJob = Job("wrapper-qc", node_label="wrapper-qc")
qcJob.addArguments("-input", self.mgfile)
qcJob.addArguments("-format", self.file_format)
qcJob.addArguments("-out_prefix", "075")
qcJob.addArguments("-assembled", self.assembled)
qcJob.addArguments("-filter_options", self.filter_options)
qcJob.addArguments("-proc", "8")
qcJob.uses(metagenome, link=Link.INPUT)
qcJob.uses("075.assembly.coverage", link=Link.OUTPUT, transfer=False)
qcJob.uses("075.qc.stats", link=Link.OUTPUT, transfer=False)
qcJob.uses("075.upload.stats", link=Link.OUTPUT, transfer=False)
qcJob.profile("globus", "maxwalltime", "60")
qcJob.profile("globus", "hostcount", "8")
qcJob.profile("globus", "count", "8")
dax.addJob(qcJob)
# Preprocess Job
preprocessJob = Job("wrapper-preprocess", node_label="wrapper-preprocess")
preprocessJob.addArguments("-input", self.mgfile)
preprocessJob.addArguments("-format", self.file_format)
preprocessJob.addArguments("-out_prefix", "100.preprocess")
preprocessJob.addArguments("-filter_options", self.filter_options)
preprocessJob.uses(metagenome, link=Link.INPUT)
preprocessJob.uses("100.preprocess.passed.fna", link=Link.OUTPUT, transfer=False)
preprocessJob.uses("100.preprocess.removed.fna", link=Link.OUTPUT, transfer=False)
preprocessJob.profile("globus", "maxwalltime", "20")
dax.addJob(preprocessJob)
# Dereplicate Job
dereplicateJob = Job("wrapper-dereplicate", node_label="wrapper-dereplicate")
dereplicateJob.addArguments("-input=100.preprocess.passed.fna")
dereplicateJob.addArguments("-out_prefix=150.dereplication")
dereplicateJob.addArguments("-prefix_length=%s" % self.prefix_length)
dereplicateJob.addArguments("-dereplicate=%s" % self.dereplicate)
dereplicateJob.addArguments("-memory=10")
dereplicateJob.uses("100.preprocess.passed.fna", link=Link.INPUT)
dereplicateJob.uses("150.dereplication.passed.fna", link=Link.OUTPUT, transfer=False)
dereplicateJob.uses("150.dereplication.removed.fna", link=Link.OUTPUT, transfer=False)
dereplicateJob.profile("globus", "maxwalltime", "10")
dax.addJob(dereplicateJob)
dax.depends(dereplicateJob, preprocessJob)
# Bowtie Screen Job
bowtieJob = Job("wrapper-bowtie-screen", node_label="wrapper-bowtie-screen")
bowtieJob.addArguments("-input=150.dereplication.passed.fna")
bowtieJob.addArguments("-output=299.screen.passed.fna")
bowtieJob.addArguments("-index=%s" % self.screen_indexes)
bowtieJob.addArguments("-bowtie=%s" % self.bowtie)
bowtieJob.addArguments("-proc=8")
bowtieJob.uses("150.dereplication.passed.fna", link=Link.INPUT)
bowtieJob.uses("299.screen.passed.fna", link=Link.OUTPUT, transfer=False)
bowtieJob.profile("globus", "maxwalltime", "30")
bowtieJob.profile("globus", "hostcount", "8")
bowtieJob.profile("globus", "count", "8")
dax.addJob(bowtieJob)
dax.depends(bowtieJob, dereplicateJob)
# Genecalling Job
geneJob = Job("wrapper-genecalling", node_label="wrapper-genecalling")
geneJob.addArguments("-input=299.screen.passed.fna")
geneJob.addArguments("-out_prefix=350.genecalling.coding")
geneJob.addArguments("-type=%s" % self.fgs_type)
geneJob.addArguments("-size=100")
geneJob.addArguments("-proc=8")
geneJob.uses("299.screen.passed.fna", link=Link.INPUT)
geneJob.uses("350.genecalling.coding.faa", link=Link.OUTPUT, transfer=False)
geneJob.uses("350.genecalling.coding.fna", link=Link.OUTPUT, transfer=False)
geneJob.profile("globus", "maxwalltime", "30")
geneJob.profile("globus", "hostcount", "8")
geneJob.profile("globus", "count", "8")
dax.addJob(geneJob)
dax.depends(geneJob, bowtieJob)
# Cluster (Genecalling) Job
cluster1Job = Job("wrapper-cluster", node_label="wrapper-cluster")
cluster1Job.addArguments("-input=350.genecalling.coding.faa")
cluster1Job.addArguments("-out_prefix=550.cluster")
cluster1Job.addArguments("-aa")
cluster1Job.addArguments("-pid=%s" % self.aa_pid)
cluster1Job.addArguments("-memory=20")
cluster1Job.uses("350.genecalling.coding.faa", link=Link.INPUT)
cluster1Job.uses("550.cluster.aa%s.faa" % self.aa_pid, link=Link.OUTPUT, transfer=False)
cluster1Job.uses("550.cluster.aa%s.mapping" % self.aa_pid, link=Link.OUTPUT, transfer=False)
cluster1Job.profile("globus", "maxwalltime", "10")
dax.addJob(cluster1Job)
dax.depends(cluster1Job, geneJob)
# Blat_prot Job
blatprotJob = Job("wrapper-blat-prot", node_label="wrapper-blat-prot")
blatprotJob.addArguments("--input=550.cluster.aa%s.faa" % self.aa_pid)
blatprotJob.addArguments("--output=650.superblat.sims")
blatprotJob.uses("550.cluster.aa%s.faa" % self.aa_pid, link=Link.INPUT)
blatprotJob.uses("650.superblat.sims", link=Link.OUTPUT, transfer=False)
blatprotJob.profile("globus", "maxwalltime", "2880")
blatprotJob.profile("globus", "hostcount", "24")
blatprotJob.profile("globus", "count", "24")
dax.addJob(blatprotJob)
dax.depends(blatprotJob, cluster1Job)
# Annotate Sims (Blat Prod) Job
annotatesims1Job = Job("wrapper-annotate-sims", node_label="wrapper-annotate-sims")
annotatesims1Job.addArguments("-input=650.superblat.sims")
annotatesims1Job.addArguments("-out_prefix=650")
annotatesims1Job.addArguments("-aa")
annotatesims1Job.addArguments("-ach_ver=%s" % self.ach_annotation_ver)
annotatesims1Job.addArguments("-ann_file=m5nr_v1.bdb")
annotatesims1Job.uses("650.superblat.sims", link=Link.INPUT)
annotatesims1Job.uses("650.aa.sims.filter", link=Link.OUTPUT, transfer=False)
annotatesims1Job.uses("650.aa.expand.protein", link=Link.OUTPUT, transfer=False)
annotatesims1Job.uses("650.aa.expand.lca", link=Link.OUTPUT, transfer=False)
annotatesims1Job.uses("650.aa.expand.ontology", link=Link.OUTPUT, transfer=False)
annotatesims1Job.profile("globus", "maxwalltime", "720")
dax.addJob(annotatesims1Job)
dax.depends(annotatesims1Job, blatprotJob)
# Search RNA Job
searchJob = Job("wrapper-search-rna", node_label="wrapper-search-rna")
searchJob.addArguments("-input=100.preprocess.passed.fna")
searchJob.addArguments("-output=425.search.rna.fna")
searchJob.addArguments("-rna_nr=%s" % self.m5rna_clust)
searchJob.addArguments("-size=100")
searchJob.addArguments("-proc=8")
searchJob.uses("100.preprocess.passed.fna", link=Link.INPUT)
searchJob.uses("425.search.rna.fna", link=Link.OUTPUT, transfer=False)
searchJob.profile("globus", "maxwalltime", "120")
searchJob.profile("globus", "hostcount", "8")
searchJob.profile("globus", "count", "8")
dax.addJob(searchJob)
dax.depends(searchJob, preprocessJob)
# CLuster (Search RNA) Job
cluster2Job = Job("wrapper-cluster", node_label="wrapper-cluster")
cluster2Job.addArguments("-input=425.search.rna.fna")
cluster2Job.addArguments("-out_prefix=440.cluster")
cluster2Job.addArguments("-rna")
cluster2Job.addArguments("-pid=%s" % self.rna_pid)
cluster2Job.addArguments("-memory=20")
cluster2Job.uses("425.search.rna.fna", link=Link.INPUT)
cluster2Job.uses("440.cluster.rna%s.fna" % self.rna_pid, link=Link.OUTPUT, transfer=False)
cluster2Job.uses("440.cluster.rna%s.mapping" % self.rna_pid, link=Link.OUTPUT, transfer=False)
cluster2Job.profile("globus", "maxwalltime", "30")
dax.addJob(cluster2Job)
dax.depends(cluster2Job, searchJob)
# Blat_rna Job
blatrnaJob = Job("wrapper-blat-rna", node_label="wrapper-blat-rna")
blatrnaJob.addArguments("--input=440.cluster.rna%s.fna" % self.rna_pid)
blatrnaJob.addArguments("-rna_nr=m5rna")
blatrnaJob.addArguments("--output=450.rna.sims")
blatrnaJob.addArguments("-assembled=%s" % self.assembled)
blatrnaJob.uses("440.cluster.rna%s.fna" % self.rna_pid, link=Link.INPUT)
blatrnaJob.uses("450.rna.sims", link=Link.OUTPUT, transfer=False)
blatrnaJob.profile("globus", "maxwalltime", "20")
dax.addJob(blatrnaJob)
dax.depends(blatrnaJob, cluster2Job)
# Annotate Sims (Blat RNA) Job
annotatesims2Job = Job("wrapper-annotate-sims", node_label="wrapper-annotate-sims")
annotatesims2Job.addArguments("-input=450.rna.sims")
annotatesims2Job.addArguments("-out_prefix=450")
annotatesims2Job.addArguments("-rna")
annotatesims2Job.addArguments("-ach_ver=%s" % self.ach_annotation_ver)
annotatesims2Job.addArguments("-ann_file=m5nr_v1.bdb")
annotatesims2Job.uses("450.rna.sims", link=Link.INPUT)
annotatesims2Job.uses("450.rna.sims.filter", link=Link.OUTPUT, transfer=False)
annotatesims2Job.uses("450.rna.expand.rna", link=Link.OUTPUT, transfer=False)
annotatesims2Job.uses("450.rna.expand.lca", link=Link.OUTPUT, transfer=False)
annotatesims2Job.profile("globus", "maxwalltime", "30")
dax.addJob(annotatesims2Job)
dax.depends(annotatesims2Job, blatrnaJob)
# Index Sim Seq Job
indexJob = Job("wrapper-index", node_label="wrapper-index")
indexJob.addArguments("-in_seqs=350.genecalling.coding.fna")
indexJob.addArguments("-in_seqs=425.search.rna.fna")
indexJob.addArguments("-in_maps=550.cluster.aa%s.mapping" % self.aa_pid)
indexJob.addArguments("-in_maps=440.cluster.rna%s.mapping" % self.rna_pid)
indexJob.addArguments("-in_sims=650.aa.sims.filter")
indexJob.addArguments("-in_sims=450.rna.sims.filter")
indexJob.addArguments("-output=700.annotation.sims.filter.seq")
indexJob.addArguments("-ach_ver=%s" % self.ach_annotation_ver)
indexJob.addArguments("-memory=10")
indexJob.addArguments("-ann_file=m5nr_v1.bdb")
indexJob.uses("350.genecalling.coding.fna", link=Link.INPUT)
indexJob.uses("550.cluster.aa%s.mapping" % self.aa_pid, link=Link.INPUT)
indexJob.uses("650.aa.sims.filter", link=Link.INPUT)
indexJob.uses("425.search.rna.fna", link=Link.INPUT)
indexJob.uses("440.cluster.rna%s.mapping" % self.rna_pid, link=Link.INPUT)
indexJob.uses("450.rna.sims.filter", link=Link.INPUT)
indexJob.uses("700.annotation.sims.filter.seq", link=Link.OUTPUT, transfer=False)
indexJob.uses("700.annotation.sims.filter.seq.index", link=Link.OUTPUT, transfer=False)
indexJob.profile("globus", "maxwalltime", "120")
dax.addJob(indexJob)
dax.depends(indexJob, geneJob)
dax.depends(indexJob, cluster1Job)
dax.depends(indexJob, cluster2Job)
dax.depends(indexJob, searchJob)
dax.depends(indexJob, annotatesims1Job)
# Annotate Summary Job (13)
summary13Job = Job("wrapper-summary", node_label="wrapper-summary")
summary13Job.addArguments("-job=1")
summary13Job.addArguments("-in_expand=650.aa.expand.protein")
summary13Job.addArguments("-in_expand=450.rna.expand.rna")
summary13Job.addArguments("-in_maps=550.cluster.aa%s.mapping" % self.aa_pid)
summary13Job.addArguments("-in_maps=440.cluster.rna%s.mapping" % self.rna_pid)
summary13Job.addArguments("-in_assemb=075.assembly.coverage")
summary13Job.addArguments("-in_index=700.annotation.sims.filter.seq.index")
summary13Job.addArguments("-output=700.annotation.md5.summary")
summary13Job.addArguments("-nr_ver=%s" % self.ach_annotation_ver)
summary13Job.addArguments("-type=md5")
summary13Job.uses("075.assembly.coverage", link=Link.INPUT)
summary13Job.uses("550.cluster.aa%s.mapping" % self.aa_pid, link=Link.INPUT)
summary13Job.uses("650.aa.expand.protein", link=Link.INPUT)
summary13Job.uses("440.cluster.rna%s.mapping" % self.rna_pid, link=Link.INPUT)
summary13Job.uses("450.rna.expand.rna", link=Link.INPUT)
summary13Job.uses("700.annotation.sims.filter.seq.index", link=Link.INPUT)
summary13Job.uses("700.annotation.md5.summary", link=Link.OUTPUT, transfer=True)
summary13Job.profile("globus", "maxwalltime", "30")
dax.addJob(summary13Job)
dax.depends(summary13Job, qcJob)
dax.depends(summary13Job, cluster1Job)
dax.depends(summary13Job, cluster2Job)
dax.depends(summary13Job, indexJob)
dax.depends(summary13Job, annotatesims1Job)
dax.depends(summary13Job, annotatesims2Job)
# Annotate Summary Job (14)
summary14Job = Job("wrapper-summary", node_label="wrapper-summary")
summary14Job.addArguments("-job=1")
summary14Job.addArguments("-in_expand=650.aa.expand.protein")
summary14Job.addArguments("-in_expand=450.rna.expand.rna")
summary14Job.addArguments("-in_maps=550.cluster.aa%s.mapping" % self.aa_pid)
summary14Job.addArguments("-in_maps=440.cluster.rna%s.mapping" % self.rna_pid)
summary14Job.addArguments("-in_assemb=075.assembly.coverage")
summary14Job.addArguments("-output=700.annotation.function.summary")
summary14Job.addArguments("-nr_ver=%s" % self.ach_annotation_ver)
summary14Job.addArguments("-type=function")
summary14Job.uses("075.assembly.coverage", link=Link.INPUT)
summary14Job.uses("550.cluster.aa%s.mapping" % self.aa_pid, link=Link.INPUT)
summary14Job.uses("650.aa.expand.protein", link=Link.INPUT)
summary14Job.uses("440.cluster.rna%s.mapping" % self.rna_pid, link=Link.INPUT)
summary14Job.uses("450.rna.expand.rna", link=Link.INPUT)
summary14Job.uses("700.annotation.function.summary", link=Link.OUTPUT, transfer=True)
summary14Job.profile("globus", "maxwalltime", "30")
dax.addJob(summary14Job)
dax.depends(summary14Job, qcJob)
dax.depends(summary14Job, cluster1Job)
dax.depends(summary14Job, cluster2Job)
dax.depends(summary14Job, annotatesims1Job)
dax.depends(summary14Job, annotatesims2Job)
# Annotate Summary Job (15)
summary15Job = Job("wrapper-summary", node_label="wrapper-summary")
summary15Job.addArguments("-job=1")
summary15Job.addArguments("-in_expand=650.aa.expand.protein")
summary15Job.addArguments("-in_expand=450.rna.expand.rna")
summary15Job.addArguments("-in_maps=550.cluster.aa%s.mapping" % self.aa_pid)
summary15Job.addArguments("-in_maps=440.cluster.rna%s.mapping" % self.rna_pid)
summary15Job.addArguments("-in_assemb=075.assembly.coverage")
summary15Job.addArguments("-output=700.annotation.organism.summary")
summary15Job.addArguments("-nr_ver=%s" % self.ach_annotation_ver)
summary15Job.addArguments("-type=organism")
summary15Job.uses("075.assembly.coverage", link=Link.INPUT)
summary15Job.uses("550.cluster.aa%s.mapping" % self.aa_pid, link=Link.INPUT)
summary15Job.uses("650.aa.expand.protein", link=Link.INPUT)
summary15Job.uses("440.cluster.rna%s.mapping" % self.rna_pid, link=Link.INPUT)
summary15Job.uses("450.rna.expand.rna", link=Link.INPUT)
summary15Job.uses("700.annotation.organism.summary", link=Link.OUTPUT, transfer=True)
summary15Job.profile("globus", "maxwalltime", "30")
dax.addJob(summary15Job)
dax.depends(summary15Job, qcJob)
dax.depends(summary15Job, cluster1Job)
dax.depends(summary15Job, cluster2Job)
dax.depends(summary15Job, annotatesims1Job)
dax.depends(summary15Job, annotatesims2Job)
# Annotate Summary Job (16)
summary16Job = Job("wrapper-summary", node_label="wrapper-summary")
summary16Job.addArguments("-job=1")
summary16Job.addArguments("-in_expand=650.aa.expand.lca")
summary16Job.addArguments("-in_expand=450.rna.expand.lca")
summary16Job.addArguments("-in_maps=550.cluster.aa%s.mapping" % self.aa_pid)
summary16Job.addArguments("-in_maps=440.cluster.rna%s.mapping" % self.rna_pid)
summary16Job.addArguments("-in_assemb=075.assembly.coverage")
summary16Job.addArguments("-output=700.annotation.lca.summary")
summary16Job.addArguments("-nr_ver=%s" % self.ach_annotation_ver)
summary16Job.addArguments("-type=lca")
summary16Job.uses("075.assembly.coverage", link=Link.INPUT)
summary16Job.uses("550.cluster.aa%s.mapping" % self.aa_pid, link=Link.INPUT)
summary16Job.uses("650.aa.expand.lca", link=Link.INPUT)
summary16Job.uses("440.cluster.rna%s.mapping" % self.rna_pid, link=Link.INPUT)
summary16Job.uses("450.rna.expand.lca", link=Link.INPUT)
summary16Job.uses("700.annotation.lca.summary", link=Link.OUTPUT, transfer=True)
summary16Job.profile("globus", "maxwalltime", "30")
dax.addJob(summary16Job)
dax.depends(summary16Job, qcJob)
dax.depends(summary16Job, cluster1Job)
dax.depends(summary16Job, cluster2Job)
dax.depends(summary16Job, annotatesims1Job)
dax.depends(summary16Job, annotatesims2Job)
# Annotate Summary Job (17)
summary17Job = Job("wrapper-summary", node_label="wrapper-summary")
summary17Job.addArguments("-job=1")
summary17Job.addArguments("-in_expand=650.aa.expand.ontology")
summary17Job.addArguments("-in_maps=550.cluster.aa%s.mapping" % self.aa_pid)
summary17Job.addArguments("-in_assemb=075.assembly.coverage")
summary17Job.addArguments("-output=700.annotation.ontology.summary")
summary17Job.addArguments("-nr_ver=%s" % self.ach_annotation_ver)
summary17Job.addArguments("-type=ontology")
summary17Job.uses("075.assembly.coverage", link=Link.INPUT)
summary17Job.uses("550.cluster.aa%s.mapping" % self.aa_pid, link=Link.INPUT)
summary17Job.uses("650.aa.expand.ontology", link=Link.INPUT)
summary17Job.uses("700.annotation.ontology.summary", link=Link.OUTPUT, transfer=True)
summary17Job.profile("globus", "maxwalltime", "30")
dax.addJob(summary17Job)
dax.depends(summary17Job, qcJob)
dax.depends(summary17Job, cluster1Job)
dax.depends(summary17Job, annotatesims1Job)
# Annotate Summary Job (18)
summary18Job = Job("wrapper-summary", node_label="wrapper-summary")
summary18Job.addArguments("-job=1")
summary18Job.addArguments("-in_expand=650.aa.expand.protein")
summary18Job.addArguments("-in_expand=450.rna.expand.rna")
summary18Job.addArguments("-in_maps=550.cluster.aa%s.mapping" % self.aa_pid)
summary18Job.addArguments("-in_maps=440.cluster.rna%s.mapping" % self.rna_pid)
summary18Job.addArguments("-in_assemb=075.assembly.coverage")
summary18Job.addArguments("-output=700.annotation.source.stats")
summary18Job.addArguments("-nr_ver=%s" % self.ach_annotation_ver)
summary18Job.addArguments("-type=source")
summary18Job.uses("075.assembly.coverage", link=Link.INPUT)
summary18Job.uses("550.cluster.aa%s.mapping" % self.aa_pid, link=Link.INPUT)
summary18Job.uses("650.aa.expand.protein", link=Link.INPUT)
summary18Job.uses("440.cluster.rna%s.mapping" % self.rna_pid, link=Link.INPUT)
summary18Job.uses("450.rna.expand.rna", link=Link.INPUT)
summary18Job.uses("700.annotation.source.stats", link=Link.OUTPUT, transfer=True)
summary18Job.profile("globus", "maxwalltime", "30")
dax.addJob(summary18Job)
dax.depends(summary18Job, qcJob)
dax.depends(summary18Job, cluster1Job)
dax.depends(summary18Job, cluster2Job)
dax.depends(summary18Job, annotatesims1Job)
dax.depends(summary18Job, annotatesims2Job)
# Write the DAX file
dax.writeXMLFile(self.daxfile)
# Generate the replica catalog
self.generate_replica_catalog()
def run_python_on_parameters(
self,
job_name: Locator,
python_module: Any,
parameters: Union[Parameters, Dict[str, Any]],
*,
depends_on,
resource_request: Optional[ResourceRequest] = None,
override_conda_config: Optional[CondaConfiguration] = None,
category: Optional[str] = None,
) -> DependencyNode:
"""
Schedule a job to run the given *python_module* on the given *parameters*.
If this job requires other jobs to be executed first,
include them in *depends_on*.
This method returns a `DependencyNode` which can be used in *depends_on*
for future jobs.
"""
job_dir = self.directory_for(job_name)
ckpt_name = job_name / "___ckpt"
checkpoint_path = job_dir / "___ckpt"
depends_on = _canonicalize_depends_on(depends_on)
if isinstance(python_module, str):
fully_qualified_module_name = python_module
else:
fully_qualified_module_name = fully_qualified_name(python_module)
# allow users to specify the parameters as a dict for convenience
if not isinstance(parameters, Parameters):
parameters = Parameters.from_mapping(parameters)
# If we've already scheduled this identical job,
# then don't schedule it again.
params_sink = CharSink.to_string()
YAMLParametersWriter().write(parameters, params_sink)
signature = (fully_qualified_module_name,
params_sink.last_string_written)
if signature in self._signature_to_job:
logging.info("Job %s recognized as a duplicate", job_name)
return self._signature_to_job[signature]
script_path = job_dir / "___run.sh"
stdout_path = parameters.string(
"logfile", default=str((job_dir / "___stdout.log").absolute()))
self._conda_script_generator.write_shell_script_to(
entry_point_name=fully_qualified_module_name,
parameters=parameters,
working_directory=job_dir,
script_path=script_path,
params_path=job_dir / "____params.params",
stdout_file=stdout_path,
ckpt_path=checkpoint_path,
override_conda_config=override_conda_config,
)
script_executable = Executable(
namespace=self._namespace,
name=str(job_name).replace("/", "_"),
version="4.0",
os="linux",
arch="x86_64",
)
script_executable.addPFN(
path_to_pfn(script_path, site=self._default_site))
if not self._job_graph.hasExecutable(script_executable):
self._job_graph.addExecutable(script_executable)
job = Job(script_executable)
self._job_graph.addJob(job)
for parent_dependency in depends_on:
if parent_dependency.job:
self._job_graph.depends(job, parent_dependency.job)
for out_file in parent_dependency.output_files:
job.uses(out_file, link=Link.INPUT)
if resource_request is not None:
resource_request = self.default_resource_request.unify(
resource_request)
else:
resource_request = self.default_resource_request
if category:
job.profile(Namespace.DAGMAN, "category", category)
resource_request.apply_to_job(job,
job_name=self._job_name_for(job_name))
# Handle Output Files
# This is currently only handled as the checkpoint file
# See: https://github.com/isi-vista/vista-pegasus-wrapper/issues/25
checkpoint_pegasus_file = path_to_pegasus_file(checkpoint_path,
site=self._default_site,
name=f"{ckpt_name}")
if checkpoint_pegasus_file not in self._added_files:
self._job_graph.addFile(checkpoint_pegasus_file)
self._added_files.add(checkpoint_pegasus_file)
# If the checkpoint file already exists, we want to add it to the replica catalog
# so that we don't run the job corresponding to the checkpoint file again
if checkpoint_path.exists():
with self._replica_catalog.open("a+") as handle:
handle.write(
f"{ckpt_name} file://{checkpoint_path} site={self._default_site}\n"
)
job.uses(checkpoint_pegasus_file, link=Link.OUTPUT, transfer=True)
dependency_node = DependencyNode.from_job(
job, output_files=[checkpoint_pegasus_file])
self._signature_to_job[signature] = dependency_node
logging.info("Scheduled Python job %s", job_name)
return dependency_node
def generate_dax(self):
"Generate a workflow (DAX, config files, and replica catalog)"
ts = datetime.utcnow().strftime('%Y%m%dT%H%M%SZ')
dax = ADAG("refinement-%s" % ts)
# These are all the global input files for the workflow
coordinates = File(self.coordinates)
parameters = File(self.parameters)
extended_system = File(self.extended_system)
topfile = File(self.topfile)
sassena_db = File(self.sassena_db)
incoherent_db = File(self.incoherent_db)
coherent_db = File(self.coherent_db)
# This job untars the sassena db and makes it available to the other
# jobs in the workflow
untarjob = Job("tar", node_label="untar")
if self.is_synthetic_workflow:
untarjob.addArguments("-p", "-xzvf", sassena_db.name)
untarjob.addArguments("-a", "tar")
for output_file in [ "incoherent_db", "coherent_db" ]:
untarjob.addArguments(self.keg_params.output_file("tar", output_file, eval(output_file).name))
self.keg_params.add_keg_params(untarjob)
else:
untarjob.addArguments("-xzvf", sassena_db)
untarjob.uses(sassena_db, link=Link.INPUT)
untarjob.uses(incoherent_db, link=Link.OUTPUT, transfer=False)
untarjob.uses(coherent_db, link=Link.OUTPUT, transfer=False)
untarjob.profile("globus", "jobtype", "single")
untarjob.profile("globus", "maxwalltime", "1")
untarjob.profile("globus", "count", "1")
dax.addJob(untarjob)
# For each charge that was listed in the config file
for charge in self.charges:
structure = "Q%s.psf" % charge
# Equilibrate files
eq_conf = File("equilibrate_%s.conf" % charge)
eq_coord = File("equilibrate_%s.restart.coord" % charge)
eq_xsc = File("equilibrate_%s.restart.xsc" % charge)
eq_vel = File("equilibrate_%s.restart.vel" % charge)
# Production files
prod_conf = File("production_%s.conf" % charge)
prod_dcd = File("production_%s.dcd" % charge)
# Ptraj files
ptraj_conf = File("ptraj_%s.conf" % charge)
ptraj_fit = File("ptraj_%s.fit" % charge)
ptraj_dcd = File("ptraj_%s.dcd" % charge)
# Sassena incoherent files
incoherent_conf = File("sassenaInc_%s.xml" % charge)
fqt_incoherent = File("fqt_inc_%s.hd5" % charge)
# Sassena coherent files
coherent_conf = File("sassenaCoh_%s.xml" % charge)
fqt_coherent = File("fqt_coh_%s.hd5" % charge)
# Generate psf and configuration files for this charge pipeline
self.generate_psf(charge)
self.generate_eq_conf(charge, structure)
self.generate_prod_conf(charge, structure)
self.generate_ptraj_conf(charge)
self.generate_incoherent_conf(charge)
self.generate_coherent_conf(charge)
# Equilibrate job
eqjob = Job("namd", node_label="namd_eq_%s" % charge)
if self.is_synthetic_workflow:
eqjob.addArguments("-p", eq_conf)
eqjob.addArguments("-a", "namd_eq_%s" % charge)
eqjob.addArguments("-i", eq_conf.name, structure, coordinates.name,
parameters.name, extended_system.name)
task_label = "namd-eq"
for output_file in [ "eq_coord", "eq_xsc", "eq_vel" ]:
eqjob.addArguments(self.keg_params.output_file(task_label, output_file, eval(output_file).name))
self.keg_params.add_keg_params(eqjob, task_label)
else:
eqjob.addArguments(eq_conf)
eqjob.uses(eq_conf, link=Link.INPUT)
eqjob.uses(structure, link=Link.INPUT)
eqjob.uses(coordinates, link=Link.INPUT)
eqjob.uses(parameters, link=Link.INPUT)
eqjob.uses(extended_system, link=Link.INPUT)
eqjob.uses(eq_coord, link=Link.OUTPUT, transfer=False)
eqjob.uses(eq_xsc, link=Link.OUTPUT, transfer=False)
eqjob.uses(eq_vel, link=Link.OUTPUT, transfer=False)
if self.is_synthetic_workflow:
eqjob.profile("globus", "jobtype", "mpi")
eqjob.profile("globus", "maxwalltime", "1")
eqjob.profile("globus", "count", "8")
else:
eqjob.profile("globus", "jobtype", "mpi")
eqjob.profile("globus", "maxwalltime", self.getconf("equilibrate_maxwalltime"))
eqjob.profile("globus", "count", self.getconf("equilibrate_cores"))
dax.addJob(eqjob)
# Production job
prodjob = Job("namd", node_label="namd_prod_%s" % charge)
if self.is_synthetic_workflow:
prodjob.addArguments("-p", prod_conf)
prodjob.addArguments("-a", "namd_prod_%s" % charge)
prodjob.addArguments("-i", prod_conf.name, structure, coordinates.name,
parameters.name, eq_coord.name, eq_xsc.name, eq_vel.name)
task_label = "namd-prod"
prodjob.addArguments(self.keg_params.output_file(task_label, "prod_dcd", prod_dcd.name))
self.keg_params.add_keg_params(prodjob, task_label)
else:
prodjob.addArguments(prod_conf)
prodjob.uses(prod_conf, link=Link.INPUT)
prodjob.uses(structure, link=Link.INPUT)
prodjob.uses(coordinates, link=Link.INPUT)
prodjob.uses(parameters, link=Link.INPUT)
prodjob.uses(eq_coord, link=Link.INPUT)
prodjob.uses(eq_xsc, link=Link.INPUT)
prodjob.uses(eq_vel, link=Link.INPUT)
prodjob.uses(prod_dcd, link=Link.OUTPUT, transfer=True)
if self.is_synthetic_workflow:
prodjob.profile("globus", "jobtype", "mpi")
prodjob.profile("globus", "maxwalltime", "6")
prodjob.profile("globus", "count", "8")
else:
prodjob.profile("globus", "jobtype", "mpi")
prodjob.profile("globus", "maxwalltime", self.getconf("production_maxwalltime"))
prodjob.profile("globus", "count", self.getconf("production_cores"))
dax.addJob(prodjob)
dax.depends(prodjob, eqjob)
# ptraj job
ptrajjob = Job(namespace="amber", name="ptraj", node_label="amber_ptraj_%s" % charge)
if self.is_synthetic_workflow:
ptrajjob.addArguments("-p", topfile)
ptrajjob.addArguments("-a", "amber_ptraj_%s" % charge)
ptrajjob.addArguments("-i", topfile.name, ptraj_conf.name, prod_dcd.name)
task_label = "amber-ptraj"
for output_file in [ "ptraj_fit", "ptraj_dcd" ]:
ptrajjob.addArguments(self.keg_params.output_file(task_label, output_file, eval(output_file).name))
self.keg_params.add_keg_params(ptrajjob, task_label)
else:
ptrajjob.addArguments(topfile)
ptrajjob.setStdin(ptraj_conf)
ptrajjob.uses(topfile, link=Link.INPUT)
ptrajjob.uses(ptraj_conf, link=Link.INPUT)
ptrajjob.uses(prod_dcd, link=Link.INPUT)
ptrajjob.uses(ptraj_fit, link=Link.OUTPUT, transfer=True)
ptrajjob.uses(ptraj_dcd, link=Link.OUTPUT, transfer=True)
ptrajjob.profile("globus", "jobtype", "single")
ptrajjob.profile("globus", "maxwalltime", self.getconf("ptraj_maxwalltime"))
ptrajjob.profile("globus", "count", self.getconf("ptraj_cores"))
dax.addJob(ptrajjob)
dax.depends(ptrajjob, prodjob)
# sassena incoherent job
incojob = Job("sassena", node_label="sassena_inc_%s" % charge)
if self.is_synthetic_workflow:
incojob.addArguments("-p", "--config", incoherent_conf)
incojob.addArguments("-a", "sassena_inc_%s" % charge)
incojob.addArguments("-i", incoherent_conf.name, ptraj_dcd.name, incoherent_db.name, coordinates.name)
task_label = "sassena-inc"
incojob.addArguments(self.keg_params.output_file(task_label, "fqt_incoherent", fqt_incoherent.name))
self.keg_params.add_keg_params(incojob, task_label)
else:
incojob.addArguments("--config", incoherent_conf)
incojob.uses(incoherent_conf, link=Link.INPUT)
incojob.uses(ptraj_dcd, link=Link.INPUT)
incojob.uses(incoherent_db, link=Link.INPUT)
incojob.uses(coordinates, link=Link.INPUT)
incojob.uses(fqt_incoherent, link=Link.OUTPUT, transfer=True)
if self.is_synthetic_workflow:
incojob.profile("globus", "jobtype", "mpi")
incojob.profile("globus", "maxwalltime", "6")
incojob.profile("globus", "count", "8")
else:
incojob.profile("globus", "jobtype", "mpi")
incojob.profile("globus", "maxwalltime", self.getconf("sassena_maxwalltime"))
incojob.profile("globus", "count", self.getconf("sassena_cores"))
dax.addJob(incojob)
dax.depends(incojob, ptrajjob)
dax.depends(incojob, untarjob)
# sassena coherent job
cojob = Job("sassena", node_label="sassena_coh_%s" % charge)
if self.is_synthetic_workflow:
cojob.addArguments("-p", "--config", coherent_conf)
cojob.addArguments("-a", "sassena_coh_%s" % charge)
cojob.addArguments("-i", coherent_conf.name, ptraj_dcd.name, coherent_db.name, coordinates.name)
task_label = "sassena-coh"
cojob.addArguments(self.keg_params.output_file(task_label, "fqt_coherent", fqt_coherent.name))
self.keg_params.add_keg_params(cojob, task_label)
else:
cojob.addArguments("--config", coherent_conf)
cojob.uses(coherent_conf, link=Link.INPUT)
cojob.uses(ptraj_dcd, link=Link.INPUT)
cojob.uses(coherent_db, link=Link.INPUT)
cojob.uses(coordinates, link=Link.INPUT)
cojob.uses(fqt_coherent, link=Link.OUTPUT, transfer=True)
if self.is_synthetic_workflow:
cojob.profile("globus", "jobtype", "mpi")
cojob.profile("globus", "maxwalltime", "6")
cojob.profile("globus", "count", "8")
else:
cojob.profile("globus", "jobtype", "mpi")
cojob.profile("globus", "maxwalltime", self.getconf("sassena_maxwalltime"))
cojob.profile("globus", "count", self.getconf("sassena_cores"))
dax.addJob(cojob)
dax.depends(cojob, prodjob)
dax.depends(cojob, untarjob)
# Write the DAX file
dax.writeXMLFile(self.daxfile)
