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Expose missing save_crash_report dynamics option #105

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Merged
lohedges merged 1 commit into from
Dec 11, 2025
Merged

Expose missing save_crash_report dynamics option #105

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15 changes: 15 additions & 0 deletions src/somd2/config/_config.py
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Original file line number Diff line number Diff line change
Expand Up @@ -152,6 +152,7 @@ def __init__(
overwrite=False,
somd1_compatibility=False,
pert_file=None,
save_crash_report=False,
save_energy_components=False,
page_size=None,
timeout="300 s",
Expand Down Expand Up @@ -451,6 +452,9 @@ def __init__(
The path to a SOMD1 perturbation file to apply to the reference system.
When set, this will automatically set 'somd1_compatibility' to True.

save_crash_report: bool
Whether to save a crash report if the simulation crashes.

save_energy_components: bool
Whether to save the energy contribution for each force when checkpointing.
This is useful when debugging crashes.
Expand Down Expand Up @@ -544,6 +548,7 @@ def __init__(
self.use_backup = use_backup
self.somd1_compatibility = somd1_compatibility
self.pert_file = pert_file
self.save_crash_report = save_crash_report
self.save_energy_components = save_energy_components
self.timeout = timeout
self.num_energy_neighbours = num_energy_neighbours
Expand Down Expand Up @@ -1876,6 +1881,16 @@ def pert_file(self, pert_file):

self._pert_file = pert_file

@property
def save_crash_report(self):
return self._save_crash_report

@save_crash_report.setter
def save_crash_report(self, save_crash_report):
if not isinstance(save_crash_report, bool):
raise ValueError("'save_crash_report' must be of type 'bool'")
self._save_crash_report = save_crash_report

@property
def save_energy_components(self):
return self._save_energy_components
Expand Down
2 changes: 2 additions & 0 deletions src/somd2/runner/_repex.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1144,6 +1144,7 @@ def _run_block(
auto_fix_minimise=True,
num_energy_neighbours=self._config.num_energy_neighbours,
null_energy=self._config.null_energy,
save_crash_report=self._config.save_crash_report,
# GCMC specific options.
excess_chemical_potential=(
self._mu_ex if gcmc_sampler is not None else None
Expand Down Expand Up @@ -1381,6 +1382,7 @@ def _equilibrate(self, index):
frame_frequency=0,
save_velocities=False,
auto_fix_minimise=True,
save_crash_report=self._config.save_crash_report,
)

# Commit the system.
Expand Down
6 changes: 6 additions & 0 deletions src/somd2/runner/_runner.py
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Original file line number Diff line number Diff line change
Expand Up @@ -519,6 +519,7 @@ def generate_lam_vals(lambda_base, increment=0.001):
frame_frequency=0,
save_velocities=False,
auto_fix_minimise=True,
save_crash_report=self._config.save_crash_report,
)

# Commit the system.
Expand Down Expand Up @@ -686,6 +687,7 @@ def generate_lam_vals(lambda_base, increment=0.001):
auto_fix_minimise=True,
num_energy_neighbours=num_energy_neighbours,
null_energy=self._config.null_energy,
save_crash_report=self._config.save_crash_report,
# GCMC specific options.
excess_chemical_potential=(
self._mu_ex if gcmc_sampler is not None else None
Expand Down Expand Up @@ -723,6 +725,7 @@ def generate_lam_vals(lambda_base, increment=0.001):
auto_fix_minimise=True,
num_energy_neighbours=num_energy_neighbours,
null_energy=self._config.null_energy,
save_crash_report=self._config.save_crash_report,
)
except Exception as e:
try:
Expand Down Expand Up @@ -820,6 +823,7 @@ def generate_lam_vals(lambda_base, increment=0.001):
auto_fix_minimise=True,
num_energy_neighbours=num_energy_neighbours,
null_energy=self._config.null_energy,
save_crash_report=self._config.save_crash_report,
)

# Save the energy contribution for each force.
Expand Down Expand Up @@ -895,6 +899,7 @@ def generate_lam_vals(lambda_base, increment=0.001):
auto_fix_minimise=True,
num_energy_neighbours=num_energy_neighbours,
null_energy=self._config.null_energy,
save_crash_report=self._config.save_crash_report,
)

# Perform a GCMC move.
Expand Down Expand Up @@ -922,6 +927,7 @@ def generate_lam_vals(lambda_base, increment=0.001):
auto_fix_minimise=True,
num_energy_neighbours=num_energy_neighbours,
null_energy=self._config.null_energy,
save_crash_report=self._config.save_crash_report,
)
except Exception as e:
try:
Expand Down
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