diff --git a/reproducibility_project/mdmc_ethanol_subproject/clear_folder.py b/reproducibility_project/mdmc_ethanol_subproject/clear_folder.py index 461e8d95..146153bf 100644 --- a/reproducibility_project/mdmc_ethanol_subproject/clear_folder.py +++ b/reproducibility_project/mdmc_ethanol_subproject/clear_folder.py @@ -51,8 +51,9 @@ def main(): for job in group: os.chdir(job.workspace()) - os.chdir("..") - os.system("rm -rf {}".format(job)) + print(job) + # os.chdir("..") + os.system("rm -rf log-npt.txt") # print(os.listdir()) # os.system("cat sig*state*json") # os.system("cat sig*state*json") diff --git a/reproducibility_project/mdmc_ethanol_subproject/src/engines/mcccs/project.py b/reproducibility_project/mdmc_ethanol_subproject/src/engines/mcccs/project.py index 8eec0f70..dc3f7c2c 100644 --- a/reproducibility_project/mdmc_ethanol_subproject/src/engines/mcccs/project.py +++ b/reproducibility_project/mdmc_ethanol_subproject/src/engines/mcccs/project.py @@ -287,7 +287,8 @@ def sanitize_npt_log(step, job): """Sanitize the output logs for NPT simulations.""" import numpy as np - mw = job.sp.mass + mw = 46.068672 + print("sanitizing for", job, "molecule =", job.sp.molecule, "mw=", mw) temp = job.sp.temperature files = sorted(glob("fort*12*{}*".format(step))) arrays = [] @@ -329,7 +330,7 @@ def sanitize_gemc_log(step, job): """Sanitize the output logs for gemc simulations.""" import numpy as np - mw = job.sp.mass + mw = 46.068672 files = sorted(glob("fort*12*{}*".format(step))) arrays_box1 = [] arrays_box2 = []