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update style names

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This commit is contained in:
Axel Kohlmeyer
2021-07-21 22:00:43 -04:00
parent 03249dec8b
commit 5b46e679c8
4 changed files with 14 additions and 14 deletions
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8
unittest/force-styles/tests/atomic-pair-reax_c.yaml
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@ -3,8 +3,8 @@ lammps_version: 2 Jul 2021
date_generated: Wed Jul 21 15:49:45 2021
epsilon: 1e-11
prerequisites: ! |
pair reax/c
fix qeq/reax
pair reaxff
fix qeq/reaxff
pre_commands: ! |
echo screen
variable newton_pair delete
@ -27,9 +27,9 @@ pre_commands: ! |
set type 3 charge -0.01
velocity all create 100 4534624 loop geom
post_commands: ! |
fix qeq all qeq/reax 1 0.0 8.0 1.0e-20 reax/c
fix qeq all qeq/reaxff 1 0.0 8.0 1.0e-20 reaxff
input_file: in.empty
pair_style: reax/c NULL checkqeq yes
pair_style: reaxff NULL checkqeq yes
pair_coeff: ! |
* * ffield.reax.mattsson H C O
extract: ! ""

8
unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml
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@ -3,8 +3,8 @@ lammps_version: 2 Jul 2021
date_generated: Wed Jul 21 15:49:47 2021
epsilon: 1e-12
prerequisites: ! |
pair reax/c
fix qeq/reax
pair reaxff
fix qeq/reaxff
pre_commands: ! |
echo screen
variable newton_pair delete
@ -27,9 +27,9 @@ pre_commands: ! |
set type 3 charge -0.01
velocity all create 100 4534624 loop geom
post_commands: ! |
fix qeq all qeq/reax 1 0.0 8.0 1.0e-20 reax/c
fix qeq all qeq/reaxff 1 0.0 8.0 1.0e-20 reaxff
input_file: in.empty
pair_style: reax/c NULL checkqeq yes lgvdw yes safezone 1.6
pair_style: reaxff NULL checkqeq yes lgvdw yes safezone 1.6
pair_coeff: ! |
* * ffield.reax.lg H C O
extract: ! ""

4
unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml
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@ -3,7 +3,7 @@ lammps_version: 2 Jul 2021
date_generated: Wed Jul 21 15:49:48 2021
epsilon: 5e-13
prerequisites: ! |
pair reax/c
pair reaxff
pre_commands: ! |
echo screen
variable newton_pair delete
@ -24,7 +24,7 @@ pre_commands: ! |
velocity all create 100 4534624 loop geom
post_commands: ! ""
input_file: in.empty
pair_style: reax/c NULL checkqeq no
pair_style: reaxff NULL checkqeq no
pair_coeff: ! |
* * ffield.reax.mattsson C C
extract: ! ""

8
unittest/force-styles/tests/atomic-pair-reax_c_tabulate.yaml
View File

@ -3,8 +3,8 @@ lammps_version: 2 Jul 2021
date_generated: Wed Jul 21 15:49:50 2021
epsilon: 1e-12
prerequisites: ! |
pair reax/c
fix qeq/reax
pair reaxff
fix qeq/reaxff
pre_commands: ! |
echo screen
shell cp ${input_dir}/reaxff.control reaxff-1.control
@ -28,9 +28,9 @@ pre_commands: ! |
set type 3 charge -0.01
velocity all create 100 4534624 loop geom
post_commands: ! |
fix qeq all qeq/reax 1 0.0 8.0 1.0e-20 reax/c
fix qeq all qeq/reaxff 1 0.0 8.0 1.0e-20 reaxff
input_file: in.empty
pair_style: reax/c reaxff-1.control checkqeq yes
pair_style: reaxff reaxff-1.control checkqeq yes
pair_coeff: ! |
* * ffield.reax.mattsson H C O
extract: ! ""