Skip to content

Commit

Permalink
Update protocols file
Browse files Browse the repository at this point in the history
  • Loading branch information
@maksimovdmitrii
maksimovdmitrii authored Jan 15, 2025
1 parent c77cf8d commit faf0adf
Showing 1 changed file with 40 additions and 24 deletions.
64 changes: 40 additions & 24 deletions gensec/protocols.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -108,13 +108,13 @@ def run(self, parameters):
db_generated.write(
structure.atoms_object(), **conf
)
if hasattr(self, "fixed_frame"):
db_generated_visual.write(
structure.atoms_object_visual(
fixed_frame
),
**conf
)
#if hasattr(self, "fixed_frame"):
db_generated_visual.write(
structure.atoms_object_visual(
fixed_frame
),
**conf
)

self.trials = 0
self.success = db_generated.count()
Expand All @@ -133,11 +133,11 @@ def run(self, parameters):

else:
db_generated.write(structure.atoms_object(), **conf)
if hasattr(self, "fixed_frame"):
db_generated_visual.write(
structure.atoms_object_visual(fixed_frame),
**conf
)
#if hasattr(self, "fixed_frame"):
db_generated_visual.write(
structure.atoms_object_visual(fixed_frame),
**conf
)

self.trials = 0
self.success = db_generated.count()
Expand Down Expand Up @@ -192,6 +192,16 @@ def run(self, parameters):
os.remove("db_trajectories.db-journal")
if os.path.exists("db_trajectories.db.lock"):
os.remove("db_trajectories.db.lock")
if not os.path.exists("db_generated_visual.db"):
db_generated_visual = open("db_generated_visual.db", "w")
# if os.path.exists("db_generated.db-journal"):
# os.remove("db_generated.db-journal")
# if os.path.exists("db_generated.lock"):
# os.remove("db_generated.lock")

db_generated_visual = ase.db.connect("db_generated_visual.db")



db_trajectories = ase.db.connect("db_trajectories.db")

Expand All @@ -207,6 +217,7 @@ def run(self, parameters):
if not os.path.exists(parameters["protocol"]["search"]["folder"]):
os.mkdir(parameters["protocol"]["search"]["folder"])
# Perform optimizations in the folder specified in parameters file
print("Changing Directory!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!")
os.chdir(parameters["protocol"]["search"]["folder"])

# Finish unfinished calculations
Expand Down Expand Up @@ -235,13 +246,13 @@ def run(self, parameters):
if not structure.find_in_database(
conf, db_trajectories, parameters
):
if hasattr(self, "fixed_frame"):
db_generated_visual.write(
structure.atoms_object_visual(
fixed_frame
),
**conf
)
#if hasattr(self, "fixed_frame"):
db_generated_visual.write(
structure.atoms_object_visual(
fixed_frame
),
**conf
)
print("Structure added to generated")
break
else:
Expand All @@ -257,18 +268,21 @@ def run(self, parameters):
else:
db_generated.write(structure.atoms_object(), **conf)

if hasattr(self, "fixed_frame"):
db_generated_visual.write(
structure.atoms_object_visual(fixed_frame),
**conf
)
#if hasattr(self, "fixed_frame"):
db_generated_visual.write(
structure.atoms_object_visual(fixed_frame),
**conf
)
self.trials = 0
self.success = db_generated.count()
else:
for row in db_generated.select():
traj_id = row.unique_id
# Extract the configuration from the row
conf = {key: row[key] for key in conf_keys}
print("added line")
print(conf)
print("added line")
structure.apply_conf(conf)
dirs.dir_num = row.id
del db_generated[row.id]
Expand All @@ -279,6 +293,7 @@ def run(self, parameters):
if not structure.find_in_database(
conf, db_trajectories, parameters
):
print("I'm here")
print(
"This is row ID that is taken for calculation",
row.id,
Expand Down Expand Up @@ -365,4 +380,5 @@ def run(self, parameters):
traj[-1], **full_conf, trajectory=traj_id
)
self.success = db_relaxed.count()
calculator.close()
break

0 comments on commit faf0adf

Please sign in to comment.