tanoury1
commented
6 months ago Hi,
Still plugging away at running your code in my environment.
I was able to get around some of the above errors by editing some of the scripts on my own copy (not sure if the specific workaround/edits are the correct way to address the errors??).
- I was able to fix the uphill.py and pes.py errors by copying md.py from mlptrain/sampling directory ro mlptrain directory. pes.py then gave me another error:
File "/cluster/home/tanoury/Duarte-codes/mlp-train/examples/DA_paper/2D_pes/pes.py", line 256, in
@mlt.utils.work_in_tmp_dir(copied_exts=['.xml', '.json']) TypeError: work_in_tmp_dir() got an unexpected keyword argument 'copied_exts'
I was able to fix this by changing 'copied_exts' to 'copied_substring'
After I made these changes, the subsequent errors were: julia.core.JuliaError: Exception 'SystemError: opening file "./endo_in_water_ace_wB97M.json": No such file or directory' occurred while calling julia code: D = load_dict("./endo_in_water_ace_wB97M.json")
I presume this json file would be the actual mlp from the explicit training.
- Upon trying endo_ace_ex.py ( located in DA_paper/training/explicit) again, got a long error readout. See attached file.
All the best, Jerry explicit_training_error.txt
Hi, I'm running through the full set of DA_paper examples from a successfully built mlptrain-ace environment. Here are my results so far:
training/implicit worked marvelously. The calculation went to completion.
training/explicit is running without any issues so far.
uphill.py and pes.py error out with: Traceback (most recent call last): File "/cluster/home/tanoury/Duarte-codes/mlp-train/examples/DA_paper/2D_pes/pes.py", line 12, in
from mlptrain.md import _convert_ase_traj
ModuleNotFoundError: No module named 'mlptrain.md'
fes.py (in 1d_fes) errors out due to not finding 'endo_in_water_ace_wB97M.json':The above exception was the direct cause of the following exception:
Traceback (most recent call last): File "/cluster/home/tanoury/Duarte-codes/mlp-train/examples/DA_paper/1d_fes/fes.py", line 40, in
us.run_umbrella_sampling(irc,
File "/cluster/home/tanoury/Duarte-codes/mlp-train/mlptrain/sampling/umbrella.py", line 454, in run_umbrella_sampling
window_traj = window_process.get()
File "/cluster/home/tanoury/miniconda3/envs/mlptrain-ace/lib/python3.9/multiprocessing/pool.py", line 771, in get
raise self._value
julia.core.JuliaError: Exception 'SystemError: opening file "./endo_in_water_ace_wB97M.json": No such file or directory' occurred while calling julia code:
D = load_dict("./endo_in_water_ace_wB97M.json")
All the best, Jerry