==Idea== The script is based on the notion of:
- modules [ changeable_keyword, nonchangeable_keyword, customized_keyword, othercustomized_keyword ]
- completeness: in each module, all publevel keywords are compulsorily set by hand, or defaulted to the mandatory value. if something goes unset, you'll definitely know
- explicit self-consistency: no overwriting is ever allowed. nonchangeable keyword values are fixed, and changeable keyword values cannot be rewritten. if conflicts arrise, you'll definitely now
- partial logical self-consistency: some logical errors (i.e. isnotmetal+ismetal,hse06+isym=2) is checked
- portability: through gen.conf.modules,gen.conf.cust,gen.con.othercust,gen.conf.opt_man_modules,gen.conf.kwban,gen.conf.kwnullify, you get to establish, with ease and from scratch/newbie, a module-based command-line quantumchem-input-file-establishing system. Any of them!
==Data structure== Associative arrays: modnames[$modname=1/0] #flags #mod "virtual" collects ckw's and nckw's from cust and othercust. note that module "virtual"'s kw's values are not used at all. only names are used. $modname_ckw[$kwname=""] #changeable_keyword #are necessary in module, but value changeable, therefore read or overwritten by nckw. still, empty at the start $modname_nckw[$kwname=$kwval] #nonchangeable_keyword and value #are necessary in module, and value fixed $keywords[$kwname=$kwval] $nullifiedkw[$kwname=$kwval] #effective after keyword nullifying takes place
Files: gen.conf.modules => module infrastructure (& with cust,othercust ) => $modname:$nckwname=$nckwval,...:$ckwname gen.conf.cust => customized keywords if modules $ifyes are present => $ifyes:$ifnot:$nckwname=$nckwval,...:$ckwname:1/0 #1 if must, 0 if recommended. 1 comes first! gen.conf.othercust => script-customized kws if modules $ifyes are present => $ifyes:$ifnot:$nckwname:$ckwname[1]:$batchname,... #$batchname is run if $ifyes !$ifnot ..opt_mand_modules => customizable optional mandatory modules => $sum_act_mod_number1,...:$modname1,... #active mods summed equals $sum_act_1 or ...
[1] for othercust, nckw means 'keywords whose values must be dictated by othercust' and ckw means 'keywords whose values must survive as non-zero but can be changed by anyone'
==Additional feature== gen.conf.kwban => ban certain value of keywords (or kws) if $ifyes => $ifyes:$ifnot:$kwban_kw=$kwban_kwval:$kwban_kw gen.conf.kwnullify => nullify certain kw if $ifyes !$ifnot => $ifyes:$ifnot:$kwnullify gen.conf.check => perform non-complete syntax&semantic check => $ifyes:$ifnot:$batchname,... #$batchname is run if $ifyes !$ifnot gen.conf.postcheck => check after KPOINTS/INCAR/POTCAR writing => $ifyes:$ifnot:$batchname,... #$batchname is run if $ifyes !$ifnot
==Usage== gen [modname] [kwname] [kwval]