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Workaround for failure to update version.h due to git branch name #3

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Workaround for failure to update version.h due to git branch name #3

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34717d9
Added keyword "energy_force_ratio"
singraber Feb 18, 2022
6172c86
New keyword: cosmetic changes and bugfix.
singraber Feb 18, 2022
4ce8c70
Merge pull request #159 from singraber/feature-ef-ratio
singraber Feb 18, 2022
7b926e1
don't fail sed command when git branch contains a '/' character
akohlmey Apr 23, 2022
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3 changes: 2 additions & 1 deletion examples/input.nn.recommended
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Original file line number Diff line number Diff line change
Expand Up @@ -41,7 +41,8 @@ memorize_symfunc_results # Keep symmetry function results
test_fraction 0.1 # Fraction of structures kept for testing.
force_weight 10.0 # Weight of force updates relative to energy updates.
short_energy_fraction 1.000 # Fraction of energy updates per epoch.
short_force_fraction 0.02315 # Fraction of force updates per epoch.
#short_force_fraction 0.02315 # Fraction of force updates per epoch (not necessary if force_energy_ratio given).
force_energy_ratio 10.0 # Specifies ratio between force and energy updates (ratio = updates_force / updates_energy).
short_energy_error_threshold 0.00 # RMSE threshold for energy update candidates.
short_force_error_threshold 1.00 # RMSE threshold for force update candidates.
rmse_threshold_trials 3 # Maximum number of RMSE threshold trials.
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1 change: 1 addition & 0 deletions src/libnnp/Settings.cpp
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Expand Up @@ -68,6 +68,7 @@ map<string, shared_ptr<Settings::Key>> const createKnownKeywordsMap()
m["rmse_threshold_trials_charge" ] = "";
m["energy_fraction" ] = "";
m["force_fraction" ] = "";
m["force_energy_ratio" ] = "";
m["charge_fraction" ] = "";
m["use_old_weights_short" ] = "";
m["use_old_weights_charge" ] = "";
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2 changes: 1 addition & 1 deletion src/libnnp/makefile
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Expand Up @@ -75,7 +75,7 @@ version:
@sed -i.bak -E "s/(N2P2_GIT_VERSION) .*/\1 \"$(GIT_VERSION)\"/" version.h
@$(eval GIT_REV = $(shell git rev-parse HEAD))
@sed -i.bak -E "s/(N2P2_GIT_REV) .*/\1 \"$(GIT_REV)\"/" version.h
@$(eval GIT_BRANCH = $(shell git rev-parse --abbrev-ref HEAD))
@$(eval GIT_BRANCH = $(subst /,_,$(shell git rev-parse --abbrev-ref HEAD)))
@sed -i.bak -E "s/(N2P2_GIT_BRANCH) .*/\1 \"$(GIT_BRANCH)\"/" version.h
@rm version.h.bak

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31 changes: 29 additions & 2 deletions src/libnnptrain/Training.cpp
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Expand Up @@ -2874,7 +2874,30 @@ void Training::setupUpdatePlan(string const& property)
// Actual property modified here.
Property& pa = p[property];
string keyword = property + "_fraction";
pa.epochFraction = atof(settings[keyword].c_str());

// Override force fraction if keyword "energy_force_ratio" is provided.
if (property == "force" &&
p.exists("energy") &&
settings.keywordExists("force_energy_ratio"))
{
double const ratio = atof(settings["force_energy_ratio"].c_str());
if (settings.keywordExists(keyword))
{
log << "WARNING: Given force fraction is ignored because "
"force/energy ratio is provided.\n";
}
log << strpr("Desired force/energy update ratio : %.6f\n",
ratio);
log << "----------------------------------------------\n";
pa.epochFraction = (p["energy"].numTrainPatterns * ratio)
/ p["force"].numTrainPatterns;
}
// Default action = read "<property>_fraction" keyword.
else
{
pa.epochFraction = atof(settings[keyword].c_str());
}

keyword = "task_batch_size_" + property;
pa.taskBatchSize = (size_t)atoi(settings[keyword].c_str());
if (pa.taskBatchSize == 0)
Expand Down Expand Up @@ -2933,8 +2956,12 @@ void Training::setupUpdatePlan(string const& property)
log << "Update plan for property \"" + property + "\":\n";
log << strpr("- Per-task batch size : %zu\n",
pa.taskBatchSize);
log << strpr("- Fraction of patterns used per epoch : %.4f\n",
log << strpr("- Fraction of patterns used per epoch : %.6f\n",
pa.epochFraction);
if (pa.numUpdates == 0)
{
log << "WARNING: No updates are planned for this property.";
}
log << strpr("- Updates per epoch : %zu\n",
pa.numUpdates);
log << strpr("- Patterns used per update (rank %3d / global) : "
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