Révision c3cb279a modules/calculation.py
| b/modules/calculation.py | ||
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logger = logging.getLogger('DockOnSurf')
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def create_bak_calc_dir(run_type): |
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"""Checks if calculations directory already exists, backs it up if so and |
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creates an empty one to work on. |
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@param run_type: Type of calculation. 'isolated', 'screening' or |
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'refinement' |
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def check_bak(file_name): |
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"""Checks if a file already exists and backs it up if so. |
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@param file_name: file to be checked if exists |
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""" |
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dir_name = run_type
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new_name = file_name
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bak_num = 0 |
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while dir_name in os.listdir("."):
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while new_name in os.listdir("."):
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bak_num += 1 |
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dir_name = dir_name.split(".")[0] + f".bak{bak_num}"
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new_name = new_name.split(".bak")[0] + f".bak{bak_num}"
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if bak_num > 0: |
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os.rename(run_type, dir_name) |
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logger.warning(f"'{run_type}' directory already present. Moved former "
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f"directory to {dir_name}")
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os.mkdir(run_type) |
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os.rename(file_name, new_name) |
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logger.warning(f"'{file_name}' already present. Backed it up to "
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f"{new_name}")
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def prep_cp2k(inp_file, run_type, atms_list): |
| ... | ... | |
| 99 | 96 |
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logger.info(f"Running {run_type} calculation with {inp_vars['code']} on "
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f"{inp_vars['batch_q_sys']}")
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create_bak_calc_dir(run_type) |
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check_bak(run_type) |
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os.mkdir(run_type) |
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| 103 | 101 |
if run_type == 'isolated': |
| 104 | 102 |
if inp_vars['code'] == 'cp2k': |
| 105 | 103 |
prep_cp2k(inp_vars['isol_inp_file'], run_type, atms_list) |
Formats disponibles : Unified diff