Unverified Commit 07163a71 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

correct bond table coefficients to find the table file

parent e32409d3

unittest/force-styles/tests/bond-table_linear.yaml

+5 −5
Original line number Diff line number Diff line
@@ -10,11 +10,11 @@ post_commands: ! "" 
input_file: in.fourmol

bond_style: table linear 1000

bond_coeff: ! |

  1 bond_table.txt harmonic_1

  2 bond_table.txt harmonic_2

  3 bond_table.txt harmonic_3

  4 bond_table.txt harmonic_4

  5 bond_table.txt harmonic_5

  1 ${input_dir}/bond_table.txt harmonic_1

  2 ${input_dir}/bond_table.txt harmonic_2

  3 ${input_dir}/bond_table.txt harmonic_3

  4 ${input_dir}/bond_table.txt harmonic_4

  5 ${input_dir}/bond_table.txt harmonic_5

equilibrium: 1.5 1.1 1.3 1.2 1

extract: ! ""

natoms: 29

unittest/force-styles/tests/bond-table_spline.yaml

+5 −5
Original line number Diff line number Diff line
@@ -10,11 +10,11 @@ post_commands: ! "" 
input_file: in.fourmol

bond_style: table spline 1000

bond_coeff: ! |

  1 bond_table.txt harmonic_1

  2 bond_table.txt harmonic_2

  3 bond_table.txt harmonic_3

  4 bond_table.txt harmonic_4

  5 bond_table.txt harmonic_5

  1 ${input_dir}/bond_table.txt harmonic_1

  2 ${input_dir}/bond_table.txt harmonic_2

  3 ${input_dir}/bond_table.txt harmonic_3

  4 ${input_dir}/bond_table.txt harmonic_4

  5 ${input_dir}/bond_table.txt harmonic_5

equilibrium: 1.5 1.1 1.3 1.2 1

extract: ! ""

natoms: 29

CRA Git | Maintained and supported by SUSTech CRA and CCSE