source: tests/Python/AllActions/options.dat@ 5e17bf

#key    value
add-atom        "1"
add-empty-boundary      "5,5,5"
Alignment-Axis  "0,0,1"
angle-x "0."
angle-x "0"
angle-y "0."
angle-y "0"
angle-z "0 "
angle-z "0."
angle-z "0"
axis    "0 0 1"
axis    "0 1 0"
axis    "1 2 1"
bin-end "10"
bin-end "20"
bin-end "359"
bin-end "359.5"
bin-end "5"
bin-output-file "bin_output-10.csv"
bin-output-file "bin_output-20.csv"
bin-output-file "bin_output-5.csv"
bin-output-file "bin_output.csv"
bin-output-file "emptybox_histogram.dat"
bin-output-file "hydrogenbox_histogram.dat"
bin-output-file "waterbox_histogram.dat"
bin-output-file "waterbox-mirrored_histogram.dat"
bin-start       "0"
bin-start       "-0.5"
bin-start       "10"
bin-start       "5"
bin-width       "1."
bond-degree     "1"
bond-file       "bond.dat"
bondside        "1"
bond-table      "table.dat"
calculate-bounding-box  ""
calculate-molar-mass    ""
center  "10. 10. 10."
center-in-box   "10 0 0 10 0 10"
change-bond-angle       "100."
change-box      "10 0 0 10 0 10"
change-element  "1"
change-molname  "water"
convex-envelope "50."
convex-file     "convexfile"
copy-molecule   "0"
count   "12"
create-micelle  "200"
default-molname "molname"
deltat  "0.01"
density "1.0"
depth-first-search      "2."
dipole-angular-correlation      "H2O"
distance        "1.55"
distances       "3.1 3.1 3.1"
distances       "3.1 3.1 3.1"
distance-to-boundary    "1."
distance-to-molecule    "1.5"
distance-to-molecule    "2.1"
domain-position "0.  0. 0."
domain-position "0 0 0"
domain-position "10. 10. 10."
DoCyclesFull    "0"
DoLongrange     "0"
DoOutputEveryStep       "0"
DoPrintDebug    "0"
DoRotate        "0"
DoSaturate      "0"
DoSmearElectronicCharges        "0"
DoValenceOnly   "0"
element-db      "./"
elements        "1"
elements        "1 8"
end-step        "1"
enforce-net-zero-charge "0"
ExcludeHydrogen "1"
fastparsing     "1"
filename        "test.exttypes"
fill-molecule   "filler.xyz"
fill-void       "hydrogen.xyz"
fill-void       "water.data"
fill-void       "water.xyz"
forces-file     "test.forces"
fragment-charges        "1 1"
fragment-executable     "mpqc"
fragment-jobs   "Job00.in"
fragment-molecule       "./"
fragment-path   "test/"
fragment-prefix "BondFragment"
grid-level      "5"
help    "help"
id-mapping      "1"
input   "test.data"
inter-order     "2"
interpolation-degree    "5"
interpolation-steps     "9"
keep-bondgraph  "1"
keep-fixed-CenterOfMass "0"
load    "test.data"
load-session    "test.py"
MaxDistance     "-1"
max-meshwidth   "0.3"
mesh-offset     "0.5,0.5,0.5"
mesh-size       "10,10,10"
min-distance    "1."
mirror-atoms    "1.,1.,1."
molecule-by-id  "0"
near-field-cells        "3"
nonconvex-envelope      "25"
nonconvex-file  "NonConvexEnvelope"
nonconvex-file  "nonconvexfile"
offset  "0"
offset  "1"
order   "2"
output-as       "store.conf"
output-as       "store.data"
output-as       "store.pdb"
output-as       "store.xyz"
output-as       "test.in"
output-every-step       "1"
output-file     "emptybox_values.dat"
output-file     "hydrogenbox_values.dat"
output-file     "output-10.csv"
output-file     "output-20.csv"
output-file     "output-5.csv"
output-file     "output.csv"
output-file     "waterbox-mirrored_values.dat"
output-file     "waterbox_values.dat"
output-types    "xyz"
output-types    "xyz mpqc"
parse-atom-fragments    "atomfragments.dat"
parse-fragment-results  "results.dat"
parse-homologies        "homology.dat"
parse-particle-parameters       "water.particles"
parse-potentials        "water.potentials"
parse-state-files       "1"
parse-tremolo-potentials        "argon.potentials"
parse-tremolo-potentials        "tensid.potentials"
parser-parameters       "mpqc"
parser-parameters       "psi3"
periodic        "0"
plane-offset    "5."
position        "0 0 0"
position        "0 0 1"
position        "0 0 10"
position        "10 10 10"
position        "10. 10. 10."
position        "1 2 1"
position        "5.63 5.71 5.71"
position        "7.283585982 3.275186040 3.535886037"
position        "9.78 2.64 2.64"
potential-charges       "1 1"
potential-type  "morse"
radius  "20."
random-atom-displacement        "0."
random-molecule-displacement    "0."
random-number-distribution-parameters   "max=20;"
random-number-engine-parameters "seed=2;"
repeat-box      "1 1 1"
reset   1
rotate-around-bond      "90."
rotate-around-origin    "180."
rotate-around-origin    "20."
rotate-around-origin    "360."
rotate-around-origin    "90."
rotate-around-self      "180."
rotate-around-self      "180"
rotate-around-self      "20."
rotate-around-self      "360."
rotate-around-self      "90."
rotate-to-principal-axis-system "0,0,1"
save-adjacency  "test.adj"
save-bonds      "test.bond"
save-atom-fragments     "atomfragments.dat"
save-fragment-results   "results.dat"
save-homologies "homology.dat"
save-particle-parameters        "water.particles"
save-potentials "water.potentials"
save-selected-atoms     "testsave.xyz"
save-selected-atoms-as-exttypes "test.exttypes"
save-selected-molecules "testsave.xyz"
save-temperature        "test.ekin"
scale-box       "0.5 1. 0.9"
select-atom-by-element  "1"
select-atom-by-element  "4"
select-atom-by-id       "0"
select-atom-by-order    "1"
select-atoms-inside-cuboid      "10 10 10"
select-atoms-inside-cuboid      "2 2 2"
select-atoms-inside-sphere      "0.2"
select-atoms-inside-sphere      "10"
select-atoms-inside-sphere      "7."
select-molecule-by-id   "0"
select-molecule-by-id   "1"
select-molecule-by-id   "4"
select-molecule-by-order        "-1"
select-molecule-by-order        "1"
select-molecule-by-order        "-2"
select-molecule-by-order        "2"
select-molecules-by-formula     "C2H5(OH)"
select-molecules-by-formula     "C6H6"
select-molecules-by-formula     "H2O"
select-molecules-by-name        "water"
select-shape-by-name    "sphere2"
server-address  "127.0.0.1"
server-port     "1026"
session-type    "cli"
set-bond-degree "1"
set-boundary-conditions "Wrap, Wrap, Wrap"
set-max-iterations      "10"
set-parser-parameters   "basis = 4-31G"
set-parser-parameters   "basis = 4-31G;maxiter=499;theory=CLKS;"
set-parser-parameters   "maxiter = 499"
set-parser-parameters   "theory=CLKS"
set-parser-parameters   "wfn=scf"
set-parser-parameters   "ref=uhf"
set-output      "tremolo"
set-random-number-distribution  "uniform_int"
set-random-number-engine        "lagged_fibonacci607"
set-threshold   "1e-6"
set-tremolo-atomdata    "ATOMDATA type id x=3"
set-world-time  "10"
shape-name      "sphere1"
shape-op        "AND"
shape-type      "sphere"
skiplines       "1"
skiplines       "2"
start-step      "0"
steps-forward   "1"
steps-backward  "0"
steps   "5"
store-grids     "0"
store-saturated-fragment        "BondFragment"
store-session   "test.sh"
stretch-bond    "1.5"
stretch "1. 1. 1."
stretch-shapes  "1. 2. 3."
take-best-of            "5"
tesselation-radius      "5."
time-step-zero  "0"
training-file   "training.dat"
translate-atoms "1. 0. 0."
translate-shapes        "1. 2. 3."
translation     "0. 0. 0."
unselect-atom-by-element        "1"
unselect-atom-by-element        "4"
unselect-atom-by-id     "0"
unselect-atom-by-order  "1"
unselect-atoms-inside-cuboid    "10 10 10"
unselect-atoms-inside-cuboid    "2 2 2"
unselect-atoms-inside-sphere    "10"
unselect-atoms-inside-sphere    "7."
unselect-molecule-by-id "0"
unselect-molecule-by-id "4"
unselect-molecule-by-order      "-1"
unselect-molecule-by-order      "1"
unselect-molecule-by-order      "-2"
unselect-molecule-by-order      "2"
unselect-molecules-by-formula   "C2H5(OH)"
unselect-molecules-by-formula   "C3H8"
unselect-molecules-by-formula   "C6H6"
unselect-molecules-by-formula   "H2O"
unselect-molecules-by-name      "water"
unselect-shape-by-name  "cube42"
UseImplicitCharges      "1"
verbose "3"
verlet-integration      "forces.dat"