From 29aa6fbe4038fe3965e6246d26610a9947755684 Mon Sep 17 00:00:00 2001
From: Pavel Tomanek <shavel.tom@gmail.com>
Date: Thu, 23 Jan 2025 19:11:31 +0100
Subject: [PATCH] #487 add LAMMPS
---
487_DeePMD-kit/deePMD_v3-components.eb | 5 ++++-
1 file changed, 4 insertions(+), 1 deletion(-)
diff --git a/487_DeePMD-kit/deePMD_v3-components.eb b/487_DeePMD-kit/deePMD_v3-components.eb
index 5aa89fe3..eb0ae846 100644
--- a/487_DeePMD-kit/deePMD_v3-components.eb
+++ b/487_DeePMD-kit/deePMD_v3-components.eb
@@ -63,6 +63,7 @@ dependencies = [
('Horovod', '0.28.1', versionsuffix),
('typing-extensions', '4.9.0'),
# ('protobuf', '24.0'),
+ ('LAMMPS', '2Aug2023_update2', '-kokkos'),
]
@@ -88,7 +89,8 @@ components = [
'sources': ['deepmd_kit-%(version)s.tar.gz'],
'start_dir': 'deepmd_kit-%(version)s/source',
'preconfigopts': "module swap protobuf/3.21.9-GCCcore-12.3.0 && ",
- 'configopts': '-DENABLE_TENSORFLOW=TRUE -DUSE_TF_PYTHON_LIBS=TRUE ',
+ # $EBROOTLAMMPS
+ 'configopts': '-DENABLE_TENSORFLOW=TRUE -DUSE_TF_PYTHON_LIBS=TRUE -DLAMMPS_SOURCE_ROOT=$EBROOTLAMMPS',
'prebuildopts': "module swap protobuf/3.21.9-GCCcore-12.3.0 && ",
'checksums': ['10d4443c6fe31a9a4573ed6eda73b6a669dae572cf2bc43f45e9a63aaae02cff'],
}),
@@ -189,6 +191,7 @@ sanity_check_commands = ['dp -h']
moduleclass = 'ai'
+# TODO: add LAMMPS support
# $EBROOTDEEPDMMINKIT
# libtensorflow_cc.so is in $EBROOTTESORFLOW/lib/python3.11/site-packages/tensorflow/libtensorflow_cc.so.2