Build latest master, enabling metatensor

metatensor · Oct 8, 2024 · 544b17c · 544b17c
1 parent 9afcf3c
commit 544b17c
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Showing 2 changed files with 21 additions and 8 deletions.
diff --git a/plumed/build.sh b/plumed/build.sh
@@ -18,6 +18,10 @@ export CXXFLAGS="${CXXFLAGS//-O2/-O3}"
 
 # libraries are explicitly listed here due to --disable-libsearch
 export LIBS="-lboost_serialization -lfftw3 -lgsl -lgslcblas -llapack -lblas -lz $LIBS"
+export LIBS="-lmetatensor_torch -lmetatensor -ltorch -lc10 -ltorch_cpu $LIBS"
+
+# libtorch puts some headers in a non-standard place and requires C++17
+export CPPFLAGS="-I$PREFIX/include/torch/csrc/api/include $CPPFLAGS"
 
 # enable MPI
 export CXX=mpic++
@@ -26,8 +30,15 @@ export CXX=mpic++
 # --disable-libsearch forces to link only explicitely requested libraries
 # --disable-static-patch avoid tests that are only required for static patches
 # --disable-static-archive makes package smaller
-./configure --prefix=$PREFIX --disable-python --disable-libsearch --disable-static-patch --disable-static-archive --enable-modules=all --enable-boost_serialization
+./configure --prefix=$PREFIX \
+            --disable-python \
+            --disable-libsearch \
+            --disable-static-patch \
+            --disable-static-archive \
+            --enable-modules=all \
+            --enable-boost_serialization \
+            --enable-metatensor \
+            --enable-libtorch
 
 make -j3
 make install
-
diff --git a/plumed/meta.yaml b/plumed/meta.yaml
@@ -1,15 +1,15 @@
 {% set name = "plumed" %}
-{% set version = "2.9.0" %}
+{% set version = "7d43d94a15d5800805572c6f09f22b41ac74fdb3" %}
 
 package:
   name: {{ name|lower }}
-  version: {{ version }}
+  version: git.{{ version }}
 
 source:
-  url: https://github.com/plumed/plumed2/archive/v{{ version }}.tar.gz
-  sha256: 612d2387416b5f82dd8545709921440370e144fd46cef633654cf0ee43bac5f8
-  #git_url: https://github.com/plumed/plumed2.git
-  #git_rev: ddb59d16b21d6afb054fd9f6352f5d290e8575bf
+  # url: https://github.com/plumed/plumed2/archive/v{{ version }}.tar.gz
+  # sha256: 612d2387416b5f82dd8545709921440370e144fd46cef633654cf0ee43bac5f8
+  git_url: https://github.com/lab-cosmo/plumed2.git
+  git_rev: {{ version }}
 
 build:
   number: 0
@@ -34,12 +34,14 @@ requirements:
     - liblapack
     - llvm-openmp  # [osx]
     - zlib
+    - libmetatensor-torch >=0.5.0,<0.6.0
   run:
 # for some not clear reason boost-cpp is needed here as well
     - boost-cpp
     - openmpi
     - gawk
     - llvm-openmp  # [osx]
+    - libmetatensor-torch >=0.5.0,<0.6.0
 
 test:
   commands: