Skip to content

Allow multiple uses of --init-conds #34

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

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

Allow multiple uses of --init-conds #34

Show file tree
Hide file tree
Changes from 1 commit
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
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
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
Next Next commit
Steps toward allowing multiple --init_conds
  • Loading branch information
@dwhswenson
dwhswenson committed Dec 8, 2020
commit f983f35113a66d6893346df8b8779e42e0b2746a
1 change: 1 addition & 0 deletions paths_cli/commands/equilibrate.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -43,6 +43,7 @@ def equilibrate_main(output_storage, scheme, init_conds, multiplier,
extra_steps):
import openpathsampling as paths
init_conds = scheme.initial_conditions_from_trajectories(init_conds)
scheme.assert_initial_conditions(init_conds)
simulation = paths.PathSampling(
storage=output_storage,
move_scheme=scheme,
Expand Down
5 changes: 2 additions & 3 deletions paths_cli/parameters.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -19,9 +19,9 @@
)

INIT_CONDS = OPSStorageLoadSingle(
param=Option('-t', '--init-conds',
param=Option('-t', '--init-conds', multiple=True,
help=("identifier for initial conditions "
+ "(sample set or trajectory)")),
+ "(sample set or trajectory)" + HELP_MULTIPLE)),
store='samplesets',
value_strategies=[GetByName('tags'), GetByNumber('samplesets'),
GetByNumber('trajectories')],
Expand Down Expand Up @@ -57,7 +57,6 @@
store='engines'
)


STATES = OPSStorageLoadNames(
param=Option('-s', '--state', type=str, multiple=True,
help='name of state' + HELP_MULTIPLE),
Expand Down
3 changes: 2 additions & 1 deletion paths_cli/tests/commands/test_pathsampling.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -26,10 +26,11 @@ def test_pathsampling(tps_fixture):

results = runner.invoke(pathsampling, ['setup.nc', '-o', 'foo.nc',
'-n', '1000'])
assert results.exit_code == 0
expected_output = (f"True\n{scheme.__uuid__}\n{init_conds.__uuid__}"
"\n1000\n")

assert results.output == expected_output
assert results.exit_code == 0


def test_pathsampling_main(tps_fixture):
Expand Down