code review part 2

mila-iqia · Feb 23, 2024 · bf01d7b · bf01d7b
1 parent b4e0c39
commit bf01d7b
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Showing 3 changed files with 3 additions and 3 deletions.
diff --git a/crystal_diffusion/data/parse_lammps_outputs.py b/crystal_diffusion/data/parse_lammps_outputs.py
@@ -10,7 +10,7 @@ def parse_lammps_output(lammps_dump: str, lammps_thermo_log: str, output_name: s
 
     Args:
         lammps_dump: LAMMPS output file
-        lammps_thermo_log: LAMMPS
+        lammps_thermo_log: LAMMPS thermodynamic variables output file
         output_name: name of parsed output written by the script
     """
     if not os.path.exists(lammps_dump):

diff --git a/data/lammps_input_example.lammps b/data/lammps_input_example.lammps
@@ -16,7 +16,7 @@ mass 1 28.0855
 group Si type 1
 
 pair_style sw
-pair_coeff * * data/si.sw Si
+pair_coeff * *si.sw Si
 
 velocity   all create ${T} 62177
 

diff --git a/data/run_lammps_example.sh b/data/run_lammps_example.sh
@@ -3,4 +3,4 @@
 TEMPERATURE=300
 BOX_SIZE=1
 
-lmp < data/lammps_input_example.lammps -v STEP 10 -v T $TEMPERATURE -v S $BOX_SIZE
+lmp < lammps_input_example.lammps -v STEP 10 -v T $TEMPERATURE -v S $BOX_SIZE