From 44b01b5c100374460078bc8d2a7d26457a7a47db Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Tue, 11 Apr 2023 18:05:17 -0400 Subject: [PATCH 1/2] docs: add links to documentation in LAMMPS input --- examples/water/lmp/in.lammps | 1 + examples/water/lmp/in.plugin.lammps | 1 + 2 files changed, 2 insertions(+) diff --git a/examples/water/lmp/in.lammps b/examples/water/lmp/in.lammps index f38db5836b..eb5657568c 100644 --- a/examples/water/lmp/in.lammps +++ b/examples/water/lmp/in.lammps @@ -11,6 +11,7 @@ read_data water.lmp mass 1 16 mass 2 2 +# See https://deepmd.rtfd.io/lammps/ for usage pair_style deepmd frozen_model.pb pair_coeff * * O H diff --git a/examples/water/lmp/in.plugin.lammps b/examples/water/lmp/in.plugin.lammps index 40b40dbc03..737c3a849a 100644 --- a/examples/water/lmp/in.plugin.lammps +++ b/examples/water/lmp/in.plugin.lammps @@ -14,6 +14,7 @@ mass 2 2 # load the deepmd plugin plugin load libdeepmd_lmp.so +# See https://deepmd.rtfd.io/lammps/ for usage pair_style deepmd frozen_model.pb pair_coeff * * O H From 67c2a491bdd74de08df2965388bccda6aef0df54 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 14 Apr 2023 03:18:02 -0400 Subject: [PATCH 2/2] add comments for pair_coeff Co-authored-by: Han Wang <92130845+wanghan-iapcm@users.noreply.github.com> Signed-off-by: Jinzhe Zeng --- examples/water/lmp/in.lammps | 1 + examples/water/lmp/in.plugin.lammps | 1 + 2 files changed, 2 insertions(+) diff --git a/examples/water/lmp/in.lammps b/examples/water/lmp/in.lammps index eb5657568c..ea3b5d52cd 100644 --- a/examples/water/lmp/in.lammps +++ b/examples/water/lmp/in.lammps @@ -13,6 +13,7 @@ mass 2 2 # See https://deepmd.rtfd.io/lammps/ for usage pair_style deepmd frozen_model.pb +# If atom names (O H in this example) are not set in the pair_coeff command, the type_map defined by the training parameter will be used by default. pair_coeff * * O H velocity all create 330.0 23456789 diff --git a/examples/water/lmp/in.plugin.lammps b/examples/water/lmp/in.plugin.lammps index 737c3a849a..366ee7f379 100644 --- a/examples/water/lmp/in.plugin.lammps +++ b/examples/water/lmp/in.plugin.lammps @@ -16,6 +16,7 @@ plugin load libdeepmd_lmp.so # See https://deepmd.rtfd.io/lammps/ for usage pair_style deepmd frozen_model.pb +# If atom names (O H in this example) are not set in the pair_coeff command, the type_map defined by the training parameter will be used by default. pair_coeff * * O H velocity all create 330.0 23456789