This is maybe a noob problem as I'm not super familiar with abipy but I'm pretty sure it's a legit bug. I'm trying to generate a flow to use with the scheduler; the flow begins by grabbing a structure from materials project and then does a bunch of other stuff after.
First bug I ran into is the default MP endpoint in abipy is no good; manually specifying it in my flow script fixed that problem for me (weirdly not for my advisor tho, not sure what's up with that).
Also as I understand it from the docs, the working directory shouldn't need to be specified if I want it to be the one I'm currently in, but if I don't it breaks.
Neither of these are why I'm here, I just figured while I'm at it I might as well make y'all aware of them.
The current problem is that I've got a weird type error coming from monty's list_strings. I've tried looking through the source to see if I could suss it out but as far as I can tell it should be working.
Here's the traceback:
(abipy_043024) login1.ls6(1010)$ python run_gm.py -w $(basename $PWD)
Retrieving MaterialsDoc documents: 100%|███████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 1/1 [00:00<00:00, 32017.59it/s]
['pbe_s_sr/Ge.psp8', 'pbe_s_sr/Se.psp8']
Traceback (most recent call last):
File "/work/08685/trace/ls6/shg-hts_test/mp-10074/run_gm.py", line 154, in
sys.exit(main())
^^^^^^
File "/home1/08685/trace/WORK/miniforge3/envs/abipy_043024/lib/python3.12/site-packages/abipy/flowtk/init.py", line 119, in wrapper
return execute()
^^^^^^^^^
File "/home1/08685/trace/WORK/miniforge3/envs/abipy_043024/lib/python3.12/site-packages/abipy/flowtk/init.py", line 67, in execute
flow = main(options)
^^^^^^^^^^^^^
File "/work/08685/trace/ls6/shg-hts_test/mp-10074/run_gm.py", line 150, in main
return build_flow(options)
^^^^^^^^^^^^^^^^^^^
File "/work/08685/trace/ls6/shg-hts_test/mp-10074/run_gm.py", line 100, in build_flow
bs_input = scf_input.make_ebands_input(ndivsm=5) #, nb_extra=ddk_nband+4) #tolwfr=1e-12,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home1/08685/trace/WORK/miniforge3/envs/abipy_043024/lib/python3.12/site-packages/abipy/abio/inputs.py", line 1720, in make_ebands_input
nscf_input.pop_tolerances()
File "/home1/08685/trace/WORK/miniforge3/envs/abipy_043024/lib/python3.12/site-packages/abipy/abio/inputs.py", line 1669, in pop_tolerances
return self.remove_vars(_TOLVARS, strict=False)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home1/08685/trace/WORK/miniforge3/envs/abipy_043024/lib/python3.12/site-packages/abipy/abio/inputs.py", line 275, in remove_vars
for key in list_strings(keys):
^^^^^^^^^^^^^^^^^^
File "/home1/08685/trace/WORK/miniforge3/envs/abipy_043024/lib/python3.12/site-packages/monty/string.py", line 59, in list_strings
raise TypeError("Wrong type, expect str or list[str].")
TypeError: Wrong type, expect str or list[str].
This is maybe a noob problem as I'm not super familiar with abipy but I'm pretty sure it's a legit bug. I'm trying to generate a flow to use with the scheduler; the flow begins by grabbing a structure from materials project and then does a bunch of other stuff after.
First bug I ran into is the default MP endpoint in abipy is no good; manually specifying it in my flow script fixed that problem for me (weirdly not for my advisor tho, not sure what's up with that).
Also as I understand it from the docs, the working directory shouldn't need to be specified if I want it to be the one I'm currently in, but if I don't it breaks. Neither of these are why I'm here, I just figured while I'm at it I might as well make y'all aware of them.
The current problem is that I've got a weird type error coming from monty's list_strings. I've tried looking through the source to see if I could suss it out but as far as I can tell it should be working.
Here's the traceback:
(abipy_043024) login1.ls6(1010)$ python run_gm.py -w $(basename $PWD) Retrieving MaterialsDoc documents: 100%|███████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 1/1 [00:00<00:00, 32017.59it/s] ['pbe_s_sr/Ge.psp8', 'pbe_s_sr/Se.psp8'] Traceback (most recent call last): File "/work/08685/trace/ls6/shg-hts_test/mp-10074/run_gm.py", line 154, in
sys.exit(main())
^^^^^^
File "/home1/08685/trace/WORK/miniforge3/envs/abipy_043024/lib/python3.12/site-packages/abipy/flowtk/init.py", line 119, in wrapper
return execute()
^^^^^^^^^
File "/home1/08685/trace/WORK/miniforge3/envs/abipy_043024/lib/python3.12/site-packages/abipy/flowtk/init.py", line 67, in execute
flow = main(options)
^^^^^^^^^^^^^
File "/work/08685/trace/ls6/shg-hts_test/mp-10074/run_gm.py", line 150, in main
return build_flow(options)
^^^^^^^^^^^^^^^^^^^
File "/work/08685/trace/ls6/shg-hts_test/mp-10074/run_gm.py", line 100, in build_flow
bs_input = scf_input.make_ebands_input(ndivsm=5) #, nb_extra=ddk_nband+4) #tolwfr=1e-12,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home1/08685/trace/WORK/miniforge3/envs/abipy_043024/lib/python3.12/site-packages/abipy/abio/inputs.py", line 1720, in make_ebands_input
nscf_input.pop_tolerances()
File "/home1/08685/trace/WORK/miniforge3/envs/abipy_043024/lib/python3.12/site-packages/abipy/abio/inputs.py", line 1669, in pop_tolerances
return self.remove_vars(_TOLVARS, strict=False)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home1/08685/trace/WORK/miniforge3/envs/abipy_043024/lib/python3.12/site-packages/abipy/abio/inputs.py", line 275, in remove_vars
for key in list_strings(keys):
^^^^^^^^^^^^^^^^^^
File "/home1/08685/trace/WORK/miniforge3/envs/abipy_043024/lib/python3.12/site-packages/monty/string.py", line 59, in list_strings
raise TypeError("Wrong type, expect str or list[str].")
TypeError: Wrong type, expect str or list[str].