adding the Singularity environment class

Author: djarecka

pydra/engine/environments.py

@@ -32,9 +32,7 @@ def execute(self, task):
 
 
 class Docker(Environment):
-    def __init__(
-        self, image, tag="latest", binds=None, output_cpath="/output_pydra", xargs=None
-    ):
+    def __init__(self, image, tag="latest", output_cpath="/output_pydra", xargs=None):
         self.image = image
         self.tag = tag
         self.xargs = xargs
@@ -82,3 +80,44 @@ def execute(self, task, root="/mnt/pydra"):
         # to be de-rooted
         # task.finalize_outputs("/mnt/pydra") TODO: probably don't need it
         return output
+
+
+class Singularity(Docker):
+    def execute(self, task, root="/mnt/pydra"):
+        # XXX Need to mount all input locations
+        singularity_img = f"{self.image}:{self.tag}"
+        # TODO ?
+        # Skips over any inputs in task.cache_dir
+        # Needs to include `out_file`s when not relative to working dir
+        # Possibly a `TargetFile` type to distinguish between `File` and `str`?
+        mounts = task.get_bindings(root=root)
+
+        # todo adding xargsy etc
+        singularity_args = [
+            "singularity",
+            "exec",
+            "-B",
+            self.bind(task.cache_dir, "rw"),
+        ]
+        singularity_args.extend(
+            " ".join(
+                [f"-B {key}:{val[0]}:{val[1]}" for (key, val) in mounts.items()]
+            ).split()
+        )
+        singularity_args.extend(["--pwd", f"{root}{task.output_dir}"])
+        keys = ["return_code", "stdout", "stderr"]
+
+        values = execute(
+            singularity_args + [singularity_img] + task.command_args(root="/mnt/pydra"),
+            strip=task.strip,
+        )
+        output = dict(zip(keys, values))
+        if output["return_code"]:
+            if output["stderr"]:
+                raise RuntimeError(output["stderr"])
+            else:
+                raise RuntimeError(output["stdout"])
+        # Any outputs that have been created with a re-rooted path need
+        # to be de-rooted
+        # task.finalize_outputs("/mnt/pydra") TODO: probably don't need it
+        return output

pydra/engine/specs.py

@@ -693,13 +693,6 @@ class ContainerSpec(ShellSpec):
     )
 
 
-@attr.s(auto_attribs=True, kw_only=True)
-class SingularitySpec(ContainerSpec):
-    """Particularize container specifications to Singularity."""
-
-    container: str = attr.ib("singularity", metadata={"help_string": "container type"})
-
-
 @attr.s
 class LazyInterface:
     _task: "core.TaskBase" = attr.ib()

pydra/engine/task.py

@@ -58,7 +58,6 @@
     ShellSpec,
     ShellOutSpec,
     ContainerSpec,
-    SingularitySpec,
     attr_fields,
 )
 from .helpers import (
@@ -707,86 +706,6 @@ def _prepare_bindings(self):
     SUPPORTED_COPY_MODES = FileSet.CopyMode.any - FileSet.CopyMode.symlink
 
 
-class SingularityTask(ContainerTask):
-    """Extend shell command task for containerized execution with Singularity."""
-
-    init = False
-
-    def __init__(
-        self,
-        name=None,
-        audit_flags: AuditFlag = AuditFlag.NONE,
-        cache_dir=None,
-        input_spec: ty.Optional[SpecInfo] = None,
-        messenger_args=None,
-        messengers=None,
-        output_spec: ty.Optional[SpecInfo] = None,
-        rerun=False,
-        strip=False,
-        **kwargs,
-    ):
-        """
-        Initialize this task.
-
-        Parameters
-        ----------
-        name : :obj:`str`
-            Name of this task.
-        audit_flags : :obj:`pydra.utils.messenger.AuditFlag`
-            Auditing configuration
-        cache_dir : :obj:`os.pathlike`
-            Cache directory
-        input_spec : :obj:`pydra.engine.specs.SpecInfo`
-            Specification of inputs.
-        messenger_args :
-            TODO
-        messengers :
-            TODO
-        output_spec : :obj:`pydra.engine.specs.BaseSpec`
-            Specification of inputs.
-        strip : :obj:`bool`
-            TODO
-
-        """
-        if not self.init:
-            if input_spec is None:
-                input_spec = SpecInfo(
-                    name="Inputs", fields=[], bases=(SingularitySpec,)
-                )
-            super().__init__(
-                name=name,
-                input_spec=input_spec,
-                output_spec=output_spec,
-                audit_flags=audit_flags,
-                messengers=messengers,
-                messenger_args=messenger_args,
-                cache_dir=cache_dir,
-                strip=strip,
-                rerun=rerun,
-                **kwargs,
-            )
-            self.init = True
-
-    @property
-    def container_args(self):
-        """Get container-specific CLI arguments."""
-        if is_lazy(self.inputs):
-            raise Exception("can't return container_args, self.inputs has LazyFields")
-        self.container_check("singularity")
-        if self.state:
-            raise NotImplementedError
-
-        cargs = ["singularity", "exec"]
-
-        if self.inputs.container_xargs is not None:
-            cargs.extend(self.inputs.container_xargs)
-
-        cargs.extend(self.binds("-B"))
-        cargs.extend(["--pwd", str(self.output_cpath)])
-        cargs.append(self.inputs.image)
-        return cargs
-
-
 def split_cmd(cmd: str):
     """Splits a shell command line into separate arguments respecting quotes
 

pydra/engine/tests/test_environments.py

@@ -1,14 +1,14 @@
 from pathlib import Path
 
-from ..environments import Native, Docker
+from ..environments import Native, Docker, Singularity
 from ..task import ShellCommandTask
 from ..submitter import Submitter
 from ..specs import (
     ShellSpec,
     SpecInfo,
     File,
 )
-from .utils import no_win, need_docker
+from .utils import no_win, need_docker, need_singularity
 
 import attr
 
@@ -109,6 +109,72 @@ def test_docker_1_subm(tmp_path, plugin):
     assert env_res == shelly_call.result().output.__dict__
 
 
+@no_win
+@need_singularity
+def test_singularity_1(tmp_path):
+    """singularity env: simple command, no arguments"""
+    newcache = lambda x: makedir(tmp_path, x)
+
+    cmd = ["whoami"]
+    sing = Singularity(image="docker://alpine")
+    shelly = ShellCommandTask(
+        name="shelly", executable=cmd, cache_dir=newcache("shelly")
+    )
+    assert shelly.cmdline == " ".join(cmd)
+    env_res = sing.execute(shelly)
+
+    shelly_env = ShellCommandTask(
+        name="shelly",
+        executable=cmd,
+        cache_dir=newcache("shelly_env"),
+        environment=sing,
+    )
+    shelly_env()
+    assert env_res == shelly_env.output_ == shelly_env.result().output.__dict__
+
+    shelly_call = ShellCommandTask(
+        name="shelly", executable=cmd, cache_dir=newcache("shelly_call")
+    )
+    shelly_call(environment=sing)
+    assert env_res == shelly_call.output_ == shelly_call.result().output.__dict__
+
+
+@no_win
+@need_singularity
+def test_singularity_1_subm(tmp_path, plugin):
+    """docker env with submitter: simple command, no arguments"""
+    newcache = lambda x: makedir(tmp_path, x)
+
+    cmd = ["whoami"]
+    sing = Singularity(image="docker://alpine")
+    shelly = ShellCommandTask(
+        name="shelly", executable=cmd, cache_dir=newcache("shelly")
+    )
+    assert shelly.cmdline == " ".join(cmd)
+    env_res = sing.execute(shelly)
+
+    shelly_env = ShellCommandTask(
+        name="shelly",
+        executable=cmd,
+        cache_dir=newcache("shelly_env"),
+        environment=sing,
+    )
+    with Submitter(plugin=plugin) as sub:
+        shelly_env(submitter=sub)
+    assert env_res == shelly_env.result().output.__dict__
+
+    shelly_call = ShellCommandTask(
+        name="shelly", executable=cmd, cache_dir=newcache("shelly_call")
+    )
+    with Submitter(plugin=plugin) as sub:
+        shelly_call(submitter=sub, environment=sing)
+    for key in [
+        "stdout",
+        "return_code",
+    ]:  # singularity gives info about cashed image in stderr
+        assert env_res[key] == shelly_call.result().output.__dict__[key]
+
+
 def create_shelly_inputfile(tempdir, filename, name, executable):
     """creating a task with a simple input_spec"""
     my_input_spec = SpecInfo(