Skip to content

Extend external LammpsLibrary interface #237

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
srmnitc merged 2 commits into from
Mar 30, 2026
+21 −15
Merged

Extend external LammpsLibrary interface #237

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
4f42f0d
Disable close with external library
jan-janssen Mar 19, 2026
8b954da
fix close routine
jan-janssen Mar 19, 2026
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
4 changes: 2 additions & 2 deletions calphy/alchemy.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -127,7 +127,7 @@ def run_averaging(self):

# close object and process traj
lmp = ph.write_data(lmp, "conf.equilibration.data")
lmp.close()
self.lammps_close(lmp=lmp)
# Preserve log file
logfile = os.path.join(self.simfolder, "log.lammps")
try:
Expand Down Expand Up @@ -503,7 +503,7 @@ def run_integration(self, iteration=1):
for idx in range(len(swap_combos)):
lmp.command(f"unfix swap{idx}")
# lmp.command("unfix swap_print")
lmp.close()
self.lammps_close(lmp=lmp)
# Preserve log file
logfile = os.path.join(self.simfolder, "log.lammps")
try:
Expand Down
6 changes: 3 additions & 3 deletions calphy/liquid.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -131,7 +131,7 @@ def melt_structure(self, lmp):

# if melting cycle is over and still not melted, raise error
if not melted:
lmp.close()
self.lammps_close(lmp=lmp)
# Preserve log file
logfile = os.path.join(self.simfolder, "log.lammps")
try:
Expand Down Expand Up @@ -215,7 +215,7 @@ def run_averaging(self):
self.check_if_solidfied(lmp, "traj.equilibration_stage1.dat")
self.dump_current_snapshot(lmp, "traj.equilibration_stage2.dat")
lmp = ph.write_data(lmp, "conf.equilibration.data")
lmp.close()
self.lammps_close(lmp=lmp)
# Preserve log file
logfile = os.path.join(self.simfolder, "log.lammps")
try:
Expand Down Expand Up @@ -437,7 +437,7 @@ def run_integration(self, iteration=1):
lmp.command("uncompute c2")

# close object
lmp.close()
self.lammps_close(lmp=lmp)
# Preserve log file
logfile = os.path.join(self.simfolder, "log.lammps")
try:
Expand Down
22 changes: 14 additions & 8 deletions calphy/phase.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -279,7 +279,7 @@ def check_if_melted(self, lmp, filename):
""" """
solids = ph.find_solid_fraction(os.path.join(self.simfolder, filename))
if solids / lmp.natoms < self.calc.tolerance.solid_fraction:
lmp.close()
self.lammps_close(lmp=lmp)
# Preserve log file on error
logfile = os.path.join(self.simfolder, "log.lammps")
try:
Expand All @@ -296,7 +296,7 @@ def check_if_solidfied(self, lmp, filename):
""" """
solids = ph.find_solid_fraction(os.path.join(self.simfolder, filename))
if solids / lmp.natoms > self.calc.tolerance.liquid_fraction:
lmp.close()
self.lammps_close(lmp=lmp)
# Preserve log file on error
logfile = os.path.join(self.simfolder, "log.lammps")
try:
Expand Down Expand Up @@ -611,7 +611,7 @@ def run_iterative_pressure_convergence(self, lmp):
laststd = std

if not converged:
lmp.close()
self.lammps_close(lmp=lmp)
# Preserve log file on error
logfile = os.path.join(self.simfolder, "log.lammps")
try:
Expand Down Expand Up @@ -736,7 +736,7 @@ def run_iterative_constrained_pressure_convergence(self, lmp):
lmp.command("unfix 2")

if not converged:
lmp.close()
self.lammps_close(lmp=lmp)
# Preserve log file on error
logfile = os.path.join(self.simfolder, "log.lammps")
try:
Expand Down Expand Up @@ -1249,7 +1249,7 @@ def reversible_scaling(self, iteration=1):
lmp.command("undump d1")

# close the object
lmp.close()
self.lammps_close(lmp=lmp)
# Preserve log file
logfile = os.path.join(self.simfolder, "log.lammps")
if os.path.exists(logfile):
Expand Down Expand Up @@ -1449,8 +1449,8 @@ def temperature_scaling(self, iteration=1):
)
lmp.command("run %d" % self.calc._n_sweep_steps)

lmp.close()
# Preserve log file
self.lammps_close(lmp=lmp)
# Preserve log file
logfile = os.path.join(self.simfolder, "log.lammps")
if os.path.exists(logfile):
os.rename(
Expand Down Expand Up @@ -1587,7 +1587,7 @@ def pressure_scaling(self, iteration=1):
)
lmp.command("run %d" % self.calc._n_sweep_steps)

lmp.close()

# Preserve log file
logfile = os.path.join(self.simfolder, "log.lammps")
if os.path.exists(logfile):
Expand Down Expand Up @@ -1643,3 +1643,9 @@ def clean_up(self):

with open(os.path.join(self.simfolder, "metadata.yaml"), "w") as fout:
yaml.safe_dump(metadata, fout)

def lammps_close(self, lmp):
if self._lmp is None:
lmp.close()
else:
lmp.clear()
4 changes: 2 additions & 2 deletions calphy/solid.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -293,7 +293,7 @@ def run_interactive_averaging(self):
self.check_if_melted(lmp, "traj.equilibration_stage2.dat")
lmp = ph.write_data(lmp, "conf.equilibration.data")
# close object and process traj
lmp.close()
self.lammps_close(lmp=lmp)
# Preserve log file
logfile = os.path.join(self.simfolder, "log.lammps")
try:
Expand Down Expand Up @@ -593,7 +593,7 @@ def run_integration(self, iteration=1):

# close object
if not self.calc.script_mode:
lmp.close()
self.lammps_close(lmp=lmp)
# Preserve log file
logfile = os.path.join(self.simfolder, "log.lammps")
try:
Expand Down
Loading