faps_analysis/defaults.ini.example at master · peteboyd/faps_analysis · GitHub

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# Lookup directory for database of MOFs
lookup = /shared_scratch/pboyd/OUTCIF/FinalCif
# Location of directory containing new calculated data
directory =
# file contiaining list of MOFs to ignore
ignore_list =
# Combine data from multiple csvs
combine =
# Report the number of grid points in the output .csv file
report_ngrid = False
# Request a report from calculated data
report = False
# Request a report on a list of MOFs
extract = False
# Request a dataset to be build from a set of MOFs
dataset = False
# Request the set to be top ranked structures (dataset: [True])
top_ranked = False
# Request the set to be randomly chosen (dataset: [True])
random = False
# Request the set to be gaussian weighted by the uptake (dataset: [True])
gaussian = False
# Location of the csv file containing all the MOFs to select from
csv_file =
# Location of the sql file containing all the MOFs functional group records
sql_file =
# Metals to include in the set
metals =
# Topologies to include in the set
topologies =
# Request that the list of MOFs contain exclusively these functional groups.
# Each MOF will contain ONLY one functional group listed here (dataset: [True])
fnl_include =
# Request the list of MOFs contain these functional groups.  They can be paired
# with other functional groups which are not in the list but not in the
# exclude list (dataset: [True])
fnl_partial =
# Request the list of MOFs NOT contain these functional groups. (dataset: [True])
fnl_exclude =
# Request the inclusion of these organic linkers in the dataset. (dataset: [True])
org_include =
# Request that none of these organic linkers be included in the dataset. (dataset: [True])
org_exclude =
# Total number of MOFs in the dataset
total_mofs =
# Maximum number of grid points allowed for the egulp charge calculation (default 0)
max_gridpoints =
# maximum number of each functional group in the dataset (default determined by total_mofs)
functional_max =
# maximum number of each organic group in the dataset (default determined by total_mofs)
organic_max =
# maximum number of each metal in the dataset (default determined by total_mofs)
metal_max =
# maximum number of each topology to include in the dataset (default determined by total_mofs)
topology_max =
# set a value for the uptake cutoff when building a dataset
# (currently only works for top_ranked)
uptake_cutoff = 0.0
# indicate that a comparison is requested
comparison = False
# specify the location of the first csv file to compare
compare_csv_1 =
# specify the location of the second csv file to compare
compare_csv_2 =
# location of the data from the actual job runs, need to extract charges from
# the niss file
compare_location_1 =
compare_location_2 =
# set the number of intervals to separate difference data from a comparison
bin_interval =
# which comparison value to use in the .csv file [eg. mmol/g]
comparison_value =
# location of faps directory
faps_dir = /home/pboyd/codes_in_development/faps
# file with a list of MOFs which the program will populate with information
# if it exists in a huge .csv file and sql file.
csv_info_file =

# vim:ft=dosini