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Description
Describe the bug
Error in complied code for 3.4.1 Darwin that I got from releases:
share/apbs/tools/manip/inputgen.py
To Reproduce
Run the setSmallest method of Psize with any input.
I don't know where this code is in the repo otherwise I would make a pull to make it look like the pdb2pwr code here https://pdb2pqr.readthedocs.io/en/v3.6.1/_modules/pdb2pqr/psize.html
Here is the current code:
def setSmallest(self, n):
""" Compute parallel division in case memory requirement above
ceiling Find the smallest dimension and see if the number of
grid points in that dimension will fit below the memory ceiling
Reduce nsmall until an nsmall^3 domain will fit into memory """
nsmall = []
for i in range(3):
nsmall.append(n[i])
while 1:
nsmem = 200.0 * nsmall[0] * nsmall[1] * nsmall[2] / 1024 / 1024
if nsmem < self.constants["gmemceil"]:
break
else:
i = nsmall.index(max(nsmall))
nsmall[i] = 32 * ((nsmall[i] - 1) / 32 - 1) + 1
if nsmall <= 0:
sys.stdout.write(
"You picked a memory ceiling that is too small\n"
)
sys.exit(0)
self.nsmall = nsmall
return nsmall
Line 174 if nsmall <= 0: perma raises with TypeError since nsmall is a list.
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