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Merge pull request #3343 from yskmiyazaki/style-sdk-update

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Change package name CG-SDK to CG-SPICA and add a function type LJ12-5 to the package
This commit is contained in:
Axel Kohlmeyer
2022-07-15 14:54:41 -04:00
committed by GitHub
parent 70eec9a55c 897d9de2ed
commit a393569083
81 changed files with 739 additions and 519 deletions
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4
unittest/force-styles/tests/mol-pair-lj_sdk.yaml → unittest/force-styles/tests/mol-pair-lj_spica.yaml
View File

@ -5,12 +5,12 @@ epsilon: 5e-14
skip_tests:
prerequisites: ! |
atom full
pair lj/sdk
pair lj/spica
pre_commands: ! |
variable write_data_pair index ij
post_commands: ! ""
input_file: in.fourmol
pair_style: lj/sdk 8.0
pair_style: lj/spica 8.0
pair_coeff: ! |
1 1 lj9_6 0.02 2.5
1 2 lj9_6 0.01 1.58114

4
unittest/force-styles/tests/mol-pair-lj_sdk_coul_long.yaml → unittest/force-styles/tests/mol-pair-lj_spica_coul_long.yaml
View File

@ -5,7 +5,7 @@ epsilon: 5e-14
skip_tests:
prerequisites: ! |
atom full
pair lj/sdk/coul/long
pair lj/spica/coul/long
kspace ewald
pre_commands: ! |
variable write_data_pair index ij
@ -15,7 +15,7 @@ post_commands: ! |
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/sdk/coul/long 8.0
pair_style: lj/spica/coul/long 8.0
pair_coeff: ! |
1 1 lj9_6 0.02 2.5
1 2 lj9_6 0.01 1.58114

4
unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml → unittest/force-styles/tests/mol-pair-lj_spica_coul_msm.yaml
View File

@ -5,7 +5,7 @@ epsilon: 5e-14
skip_tests:
prerequisites: ! |
atom full
pair lj/sdk/coul/long
pair lj/spica/coul/long
kspace ewald
pre_commands: ! |
variable write_data_pair index ij
@ -16,7 +16,7 @@ post_commands: ! |
kspace_modify cutoff/adjust no
kspace_modify pressure/scalar no # required for OPENMP with msm
input_file: in.fourmol
pair_style: lj/sdk/coul/msm 12.0
pair_style: lj/spica/coul/msm 12.0
pair_coeff: ! |
1 1 lj9_6 0.02 2.5
1 2 lj9_6 0.01 1.58114

4
unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml → unittest/force-styles/tests/mol-pair-lj_spica_coul_msm_table.yaml
View File

@ -5,7 +5,7 @@ epsilon: 5e-14
skip_tests: gpu
prerequisites: ! |
atom full
pair lj/sdk/coul/long
pair lj/spica/coul/long
kspace ewald
pre_commands: ! |
variable write_data_pair index ij
@ -16,7 +16,7 @@ post_commands: ! |
kspace_modify cutoff/adjust no
kspace_modify pressure/scalar no # required for OPENMP with msm
input_file: in.fourmol
pair_style: lj/sdk/coul/msm 12.0
pair_style: lj/spica/coul/msm 12.0
pair_coeff: ! |
1 1 lj9_6 0.02 2.5
1 2 lj9_6 0.01 1.58114

4
unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml → unittest/force-styles/tests/mol-pair-lj_spica_coul_table.yaml
View File

@ -5,7 +5,7 @@ epsilon: 5e-14
skip_tests: gpu
prerequisites: ! |
atom full
pair lj/sdk/coul/long
pair lj/spica/coul/long
kspace ewald
pre_commands: ! |
variable write_data_pair index ij
@ -15,7 +15,7 @@ post_commands: ! |
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/sdk/coul/long 8.0
pair_style: lj/spica/coul/long 8.0
pair_coeff: ! |
1 1 lj9_6 0.02 2.5
1 2 lj9_6 0.01 1.58114