Closed awvwgk closed 1 year ago
Describe the bug
Importing qcng modifies the environment and can break running all OpenMPI programs.
To Reproduce
import subprocess subprocess.run("printenv > previous.txt", shell=True) import qcengine as qcng subprocess.run("printenv > later.txt", shell=True)
--- previous.txt 2023-03-01 11:21:03.382801986 +0000 +++ later.txt 2023-03-01 11:21:12.898774636 +0000 @@ -2,0 +3 @@ +OMPI_MCA_pmix=^s1,s2,cray,isolated @@ -5,0 +7 @@ +OMPI_MCA_ess=singleton @@ -7,0 +10 @@ +PMIX_RANK=0 @@ -14,0 +18,4 @@ +PMIX_NAMESPACE=1256783873 ...
Expected behavior
Modify environment transparently in the qcng provided util.execute wrapper, with possibility to turn off if unwanted.
util.execute
Additional context
python 3.10.9 he550d4f_0_cpython conda-forge python_abi 3.10 3_cp310 conda-forge qcengine 0.26.0 pyhd8ed1ab_0 conda-forge qcelemental 0.25.1 pyhd8ed1ab_1 conda-forge
Yes, I see it. Easy to avoid, but a completely robust solution is harder since MDI is in a class by itself.
In the meantime, mpi4py has been removed by #401, so solved permanently w/o #420 bandaid.
mpi4py
Describe the bug
Importing qcng modifies the environment and can break running all OpenMPI programs.
To Reproduce
Expected behavior
Modify environment transparently in the qcng provided
util.execute
wrapper, with possibility to turn off if unwanted.Additional context