Révision 4e82c425 modules/calculation.py
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"""Module for the submission or execution of the calculations to be done |
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functions: |
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check_finished_calcs: Checks if the calculations finished normally or not. |
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prep_cp2k: Prepares the directories to run calculations with CP2K. |
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prep_vasp: Prepares the directories to run calculations with VASP. |
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get_jobs_status: Returns a list of job status for a list of job ids. |
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submit_jobs: Submits jobs to a custom queuing system with the provided script |
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run_calc: Directs calculation run/submission. |
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""" |
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import os |
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import logging |
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def check_finished_calcs(run_type, code): |
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from modules.utilities import _human_key |
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"""Returns two lists of calculations finished normally and abnormally. |
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"""Checks if the calculations finished normally or not. |
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@param run_type: The type of calculation to check. |
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@param code: The code used for the specified job. |
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@return finished_calcs: List of calculation directories that have finished
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@return finished_calcs: List of calculation directories that have finished |
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normally. |
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@return unfinished_calcs: List of calculation directories that have finished
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@return unfinished_calcs: List of calculation directories that have finished |
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abnormally. |
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""" |
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from modules.utilities import _human_key |
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from glob import glob |
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import ase.io |
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from modules.utilities import tail, is_binary |
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incar = Incar.from_file(inp_file) |
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incar["SYSTEM"] = proj_name+"_"+run_type |
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# Builds the directory hierarchy and copies/creates the relevant files |
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for c, conf in enumerate(atms_list): |
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subdir = f'{run_type}/conf_{c}/'
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os.mkdir(subdir) |
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def run_calc(run_type, inp_vars, atms_list): |
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"""Directs the calculation run according to the provided arguments.
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"""Directs the calculation run/submission.
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@param run_type: Type of calculation. 'isolated', 'screening' or |
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'refinement' |
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submit_jobs(run_type, 'ccc_msub -r %s %s', inp_vars['subm_script'], |
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stat_cmd, stat_dict, inp_vars['max_jobs'], |
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inp_vars['project_name']) |
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elif inp_vars['batch_q_sys'] == 'local': |
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pass # TODO implement local |
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elif not inp_vars['batch_q_sys']: |
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