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Merge branch 'master' into fourier_gradient
2 parents e66d33f + c68f214 commit 7cfab89

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Modules/Ensemble.py

Lines changed: 0 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -942,12 +942,8 @@ def save_bin(self, data_dir, population_id = 1):
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self.dyn_0.save_qe("%s/dyn_gen_pop%d_" % (data_dir, population_id))
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if np.all(len(list(x)) > 0 for x in self.all_properties):
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print('YES PROPERTIES')
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with open(os.path.join(data_dir, "all_properties_pop%d.json" % population_id), "w") as fp:
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json.dump({"properties" : self.all_properties}, fp, cls=NumpyEncoder)
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else:
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print('NOOO WHAT IS HAPPENING')
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print(self.all_properties)
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def save_extxyz(self, filename, append_mode = True):
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"""
@@ -3838,13 +3834,11 @@ def compute_ensemble(self, calculator, compute_stress = True, stress_numerical =
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self.remove_noncomputed()
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if is_cluster:
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print("BEFORE COMPUTING:", self.all_properties)
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cluster.compute_ensemble(computing_ensemble, calculator, compute_stress)
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else:
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computing_ensemble.get_energy_forces(calculator, compute_stress, stress_numerical, verbose = verbose)
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#print("CE BEFORE MERGE:", len(self.force_computed))
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if timer:
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timer.execute_timed_function(self.init)
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else:
@@ -3853,9 +3847,6 @@ def compute_ensemble(self, calculator, compute_stress = True, stress_numerical =
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if should_i_merge:
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# Remove the noncomputed ensemble from here, and merge
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self.merge(computing_ensemble)
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#print("CE AFTER MERGE:", len(self.force_computed))
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#print('ENSEMBLE ALL PROPERTIES:', self.all_properties)
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def merge(self, other):
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"""

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