Révision 1a158b9f modules/calculation.py
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return finished_calcs, unfinished_calcs |
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def prep_cp2k(inp_file, run_type, atms_list): # TODO name to PROJECT_NAME
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def prep_cp2k(inp_file, run_type, atms_list, proj_name):
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"""Prepares the directories to run isolated calculation with CP2K. |
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@param inp_file: CP2K Input file to run the calculations with. |
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@param run_type: Type of calculation. 'isolated', 'screening' or |
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'refinement' |
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@param atms_list: list of ase.Atoms objects to run the calculation of. |
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@param proj_name: name of the project |
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@return: None |
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""" |
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from shutil import copy |
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from modules.utilities import check_bak |
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cp2k = CP2K() |
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cp2k.parse(inp_file) |
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cp2k.CP2K_INPUT.GLOBAL.Project_name = proj_name+"_"+run_type |
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force_eval = cp2k.CP2K_INPUT.FORCE_EVAL_list[0] |
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if force_eval.SUBSYS.TOPOLOGY.Coord_file_name is None: |
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logger.warning("'COORD_FILE_NAME' not specified on CP2K input. Using\n"
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"'coord.xyz'. A new CP2K input file with " |
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"the 'COORD_FILE_NAME' variable is created.") |
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force_eval.SUBSYS.TOPOLOGY.Coord_file_name = 'coord.xyz' |
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print(inp_file.split('/')[-1])
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check_bak(inp_file.split('/')[-1])
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cp2k.write_input_file(inp_file.split('/')[-1])
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cp2k.write_input_file(inp_file.split('/')[-1])
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coord_file = force_eval.SUBSYS.TOPOLOGY.Coord_file_name |
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| ... | ... | |
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# Prepare directories and files for relevant code. |
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if inp_vars['code'] == 'cp2k': |
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if run_type == 'isolated': |
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prep_cp2k(inp_vars['isol_inp_file'], run_type, atms_list) |
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prep_cp2k(inp_vars['isol_inp_file'], run_type, atms_list, |
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inp_vars['project_name']) |
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elif run_type == 'screening': |
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prep_cp2k(inp_vars['screen_inp_file'], run_type, atms_list) |
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prep_cp2k(inp_vars['screen_inp_file'], run_type, atms_list, |
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inp_vars['project_name']) |
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elif run_type == 'refinement': |
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prep_cp2k(inp_vars['refine_inp_file'], run_type, atms_list) |
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prep_cp2k(inp_vars['refine_inp_file'], run_type, atms_list, |
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inp_vars['project_name']) |
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# elif: inp_vars['code'] == 'Other codes here' |
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# Submit/run Jobs |
Formats disponibles : Unified diff