From 03f6244fefe55aff2e26630a90a816bf001575c9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Jul 2021 19:34:06 -0400 Subject: [PATCH] add quip SW potential file and corresponding unit test --- potentials/SiGeH.sw.quip | 47 ++++++ .../tests/manybody-pair-quip-sw.yaml | 156 ++++++++++++++++++ 2 files changed, 203 insertions(+) create mode 100644 potentials/SiGeH.sw.quip create mode 100644 unittest/force-styles/tests/manybody-pair-quip-sw.yaml diff --git a/potentials/SiGeH.sw.quip b/potentials/SiGeH.sw.quip new file mode 100644 index 0000000000..d6cd5c7688 --- /dev/null +++ b/potentials/SiGeH.sw.quip @@ -0,0 +1,47 @@ + + + UNITS: metal DATE: 2015-02-24 CITATION: Stillinger and Weber, Phys. Rev. B 31 p 5262 (1984), extended for other elements. Ge and Si-Ge from Ethier and Lewis '92 + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/unittest/force-styles/tests/manybody-pair-quip-sw.yaml b/unittest/force-styles/tests/manybody-pair-quip-sw.yaml new file mode 100644 index 0000000000..6e7b830f32 --- /dev/null +++ b/unittest/force-styles/tests/manybody-pair-quip-sw.yaml @@ -0,0 +1,156 @@ +--- +lammps_version: 2 Jul 2021 +date_generated: Tue Jul 20 18:41:14 2021 +epsilon: 1e-14 +skip_tests: +prerequisites: ! | + pair quip +pre_commands: ! | + variable newton_pair delete + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" +post_commands: ! "" +input_file: in.manybody +pair_style: quip +pair_coeff: ! | + * * SiGeH.sw.quip "IP SW" 14 14 14 14 32 32 32 1 +extract: ! 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