From 70de17053d4e8d40a0403cd472cd1b1910b699c9 Mon Sep 17 00:00:00 2001
From: ilia Nikiforov <nikif002@umn.edu>
Date: Wed, 18 Oct 2023 17:08:26 -0500
Subject: [PATCH] update LAMMPS

---
 docker/git/Dockerfile     | 2 +-
 docker/install/Dockerfile | 8 ++++++++
 2 files changed, 9 insertions(+), 1 deletion(-)

diff --git a/docker/git/Dockerfile b/docker/git/Dockerfile
index c5322e8..0207a05 100644
--- a/docker/git/Dockerfile
+++ b/docker/git/Dockerfile
@@ -18,7 +18,7 @@ RUN git clone -q https://github.com/openkim/numdifftools -b master ${PACKAGE_DIR
 RUN git clone -q https://github.com/openkim/kim-python-utils -b master ${PACKAGE_DIR}/kim-python-utils \
   && cd ${PACKAGE_DIR}/kim-python-utils \
   && git checkout e4e21b202264373a9f33dfc47b6e05c0af625950
-RUN git clone -q https://github.com/lammps/lammps -b stable_23Jun2022 ${PACKAGE_DIR}/lammps
+RUN git clone -q https://github.com/lammps/lammps -b stable_2Aug2023_update1 ${PACKAGE_DIR}/lammps
 RUN git clone -q https://gitlab.com/openkim/ase -b user-species ${PACKAGE_DIR}/ase \
   && cd ${PACKAGE_DIR}/ase \
   && git checkout e00c8da0f84fb3a726c411f7ef2792241434c9a3
diff --git a/docker/install/Dockerfile b/docker/install/Dockerfile
index 61b5051..5bf97fd 100644
--- a/docker/install/Dockerfile
+++ b/docker/install/Dockerfile
@@ -110,6 +110,7 @@ RUN ${PIP} install kimpy==2.1.0
 #########################################
 ## LAMMPS
 #########################################
+ARG DEBIAN_FRONTEND=noninteractive
 RUN cd ${PACKAGE_DIR}/lammps/ \
  && mkdir build && cd build \
  && cmake \
@@ -131,9 +132,16 @@ RUN cd ${PACKAGE_DIR}/lammps/ \
       -D PKG_REAXFF=yes \
       -D PKG_MISC=yes \
       -D PKG_SMTBQ=yes \
+      -D PKG_EXTRA-PAIR=yes \
       ../cmake \
  && make -j2 \
  && make install \
+ && apt-get update -qq \
+ && apt-get install --no-install-recommends -qqy python3-venv \
+ && make install-python \
+ && apt-get purge -y python3-venv \
+ && apt-get clean \
+ && rm -fr /var/lib/apt/lists/* \
  && ln -s /usr/local/bin/lmp /usr/local/bin/lammps \
  && rm -r /usr/local/share/lammps/potentials \
  && cd ${PACKAGE_DIR} \