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Allow multiple uses of --init-conds #34

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Merged
dwhswenson merged 3 commits into from
Dec 10, 2020
Merged

Allow multiple uses of --init-conds #34

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f983f35
Steps toward allowing multiple --init_conds
dwhswenson Dec 8, 2020
7948e37
OPSStorageLoadMultiple for INIT_CONDS
dwhswenson Dec 8, 2020
3229fba
Add test for getting multiple init conds
dwhswenson Dec 8, 2020
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OPSStorageLoadMultiple for INIT_CONDS
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@dwhswenson
dwhswenson committed Dec 8, 2020
commit 7948e37fc0210e6ab80da38819972cad37a32d9e
48 changes: 48 additions & 0 deletions paths_cli/param_core.py
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Original file line number Diff line number Diff line change
Expand Up @@ -273,3 +273,51 @@ def get(self, storage, name):
raise RuntimeError("Couldn't find %s", name)

return result


class OPSStorageLoadMultiple(OPSStorageLoadSingle):
"""Objects that can guess a single object or have multiple specified.

Parameters
----------
param : :class:`.AbstractParameter`
the Option or Argument wrapping a click decorator
store : Str
the name of the store to search
value_strategies : List[Callable[(:class:`.Storage`, Str), Any]]
The strategies to be used when the CLI provides a value for this
parameter. Each should be a callable taking a storage and the string
input from the CLI, and should return the desired object or None if
it cannot be found.
none_strategies : List[Callable[:class:`openpathsampling.Storage, Any]]
The strategies to be used when the CLI does not provide a value for
this parameter. Each should be a callable taking a storage, and
returning the desired object or None if it cannot be found.
"""
def get(self, storage, names):
"""Load desired objects from storage.

Parameters
----------
storage : openpathsampling.Storage
the input storage to search
names : List[Str] or None
strings from CLI providing the identifier (name or index) for
this object; None if not provided
"""
if names == tuple():
names = None

if names is None or isinstance(names, (str, int)):
listified = True
names = [names]
else:
listified = False

results = [super(OPSStorageLoadMultiple, self).get(storage, name)
for name in names]

if listified:
results = results[0]

return results
8 changes: 4 additions & 4 deletions paths_cli/parameters.py
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Original file line number Diff line number Diff line change
@@ -1,8 +1,8 @@
import click
from paths_cli.param_core import (
Option, Argument, OPSStorageLoadSingle, OPSStorageLoadNames,
StorageLoader, GetByName, GetByNumber, GetOnly, GetOnlySnapshot,
GetPredefinedName
Option, Argument, OPSStorageLoadSingle, OPSStorageLoadMultiple,
OPSStorageLoadNames, StorageLoader, GetByName, GetByNumber, GetOnly,
GetOnlySnapshot, GetPredefinedName
)


Expand All @@ -18,7 +18,7 @@
store='schemes',
)

INIT_CONDS = OPSStorageLoadSingle(
INIT_CONDS = OPSStorageLoadMultiple(
param=Option('-t', '--init-conds', multiple=True,
help=("identifier for initial conditions "
+ "(sample set or trajectory)" + HELP_MULTIPLE)),
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