ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Used the last thermo step in the log file for comparison

Browse Source
This commit is contained in:
Trung Nguyen
2023-11-13 11:35:27 -06:00
parent 9642a950b1
commit 476c569804
1 changed files with 8 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

10
tools/regression-tests/run_tests.py
View File

@ -161,9 +161,15 @@ def iterate(input_list):
print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Absolute Diff.".center(width))
irun = 0
num_fields = len(thermo[irun]['keywords'])
# get the total number of the thermo output lines
nthermo_steps = len(thermo[irun]['data'])
# get the output at thelast timestep
thermo_step = nthermo_steps - 1
print(f"nthermo_steps = {nthermo_steps}")
for i in range(num_fields):
val = thermo[irun]['data'][2][i]
ref = thermo_ref[0]['data'][2][i]
val = thermo[irun]['data'][thermo_step][i]
ref = thermo_ref[0]['data'][thermo_step][i]
diff = abs(float(val) - float(ref))
print(f"{thermo[0]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {str(diff).rjust(20)}")
print("-"*(4*width+3))