Interface to metatensor to use arbitrary machine learning models as collective variables

configure

@@ -751,6 +751,7 @@ enable_af_ocl
 enable_af_cuda
 enable_af_cpu
 enable_libtorch
+enable_metatensor
 enable_openmp
 '
       ac_precious_vars='build_alias
@@ -1452,6 +1453,7 @@ Optional Features:
   --enable-af_cuda        enable search for arrayfire_cuda, default: no
   --enable-af_cpu         enable search for arrayfire_cpu, default: no
   --enable-libtorch       enable search for libtorch, default: no
+  --enable-metatensor     enable search for metatensor, default: no
   --disable-openmp        do not use OpenMP
 
 Some influential environment variables:
@@ -3220,6 +3222,24 @@ fi
 
  #added by luigibonati
 
+metatensor=
+# Check whether --enable-metatensor was given.
+if test "${enable_metatensor+set}" = set; then :
+  enableval=$enable_metatensor; case "${enableval}" in
+             (yes) metatensor=true ;;
+             (no)  metatensor=false ;;
+             (*)   as_fn_error $? "wrong argument to --enable-metatensor" "$LINENO" 5 ;;
+  esac
+else
+  case "no" in
+             (yes) metatensor=true ;;
+             (no)  metatensor=false ;;
+  esac
+
+fi
+
+
+
 
 
 
@@ -9635,6 +9655,11 @@ $as_echo "$as_me: WARNING: cannot enable __PLUMED_HAS_ARRAYFIRE" >&2;}
 
 fi
 
+# metatensor requires libtorch
+if test $metatensor = true ; then
+  libtorch=true;
+fi
+
 #added by luigibonati
 if test $libtorch = true ; then
   # disable as-needed in linking libraries (both static and shared)
@@ -9955,6 +9980,182 @@ $as_echo "$as_me: WARNING: cannot enable __PLUMED_HAS_LIBTORCH" >&2;}
   fi
 fi
 
+if test $metatensor = true ; then
+  # find metatensor and metatensor_torch
+
+    found=ko
+    __PLUMED_HAS_METATENSOR=no
+    if test "${libsearch}" = true ; then
+      testlibs="metatensor metatensor_torch"
+    else
+      testlibs=""
+    fi
+    save_LIBS="$LIBS"
+
+    # check if multiple libraries are required simultaneously
+    multiple="no"
+    if test "true" = "true"; then
+      multiple="yes"
+      all_LIBS=""
+      for testlib in $testlibs;
+      do
+        all_LIBS="$all_LIBS -l$testlib"
+      done
+      testlibs=" " # to check only without libraries, and later with all together
+    fi
+
+    # check without libraries
+    { $as_echo "$as_me:${as_lineno-$LINENO}: checking metatensor without extra libs" >&5
+$as_echo_n "checking metatensor without extra libs... " >&6; }
+    cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+/* end confdefs.h.  */
+
+    // torch header creates a lot a pedantic warnings, which we can't do anything about
+    // we disable them to make finding the relevant part in the config.log easier
+    #pragma GCC diagnostic push
+    #pragma GCC diagnostic ignored "-Wpedantic"
+    #pragma GCC diagnostic ignored "-Wunused-parameter"
+    #pragma GCC diagnostic ignored "-Wfloat-equal"
+    #pragma GCC diagnostic ignored "-Wfloat-conversion"
+    #pragma GCC diagnostic ignored "-Wimplicit-float-conversion"
+    #pragma GCC diagnostic ignored "-Wimplicit-int-conversion"
+    #pragma GCC diagnostic ignored "-Wshorten-64-to-32"
+    #pragma GCC diagnostic ignored "-Wsign-conversion"
+    #pragma GCC diagnostic ignored "-Wold-style-cast"
+    #include <torch/torch.h>
+    #include <torch/script.h>
+    #pragma GCC diagnostic pop
+    #include <metatensor/torch.hpp>
+    #if METATENSOR_TORCH_VERSION_MAJOR != 0 || METATENSOR_TORCH_VERSION_MINOR != 5
+    #error "this code is only compatible with metatensor-torch >=0.5.1,<0.6"
+    #endif
+    int main() {
+      metatensor_torch::version();
+      return 0;
+    }
+
+_ACEOF
+if ac_fn_cxx_try_link "$LINENO"; then :
+  found=ok
+          { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
+$as_echo "yes" >&6; }
+else
+  { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
+$as_echo "no" >&6; }
+
+fi
+rm -f core conftest.err conftest.$ac_objext \
+    conftest$ac_exeext conftest.$ac_ext
+
+    if test "$found" = "ko" ; then
+      if test "$multiple" = "yes" ; then
+        { $as_echo "$as_me:${as_lineno-$LINENO}: checking metatensor with $all_LIBS" >&5
+$as_echo_n "checking metatensor with $all_LIBS... " >&6; }
+        LIBS="$all_LIBS $LIBS"
+        cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+/* end confdefs.h.  */
+
+    // torch header creates a lot a pedantic warnings, which we can't do anything about
+    // we disable them to make finding the relevant part in the config.log easier
+    #pragma GCC diagnostic push
+    #pragma GCC diagnostic ignored "-Wpedantic"
+    #pragma GCC diagnostic ignored "-Wunused-parameter"
+    #pragma GCC diagnostic ignored "-Wfloat-equal"
+    #pragma GCC diagnostic ignored "-Wfloat-conversion"
+    #pragma GCC diagnostic ignored "-Wimplicit-float-conversion"
+    #pragma GCC diagnostic ignored "-Wimplicit-int-conversion"
+    #pragma GCC diagnostic ignored "-Wshorten-64-to-32"
+    #pragma GCC diagnostic ignored "-Wsign-conversion"
+    #pragma GCC diagnostic ignored "-Wold-style-cast"
+    #include <torch/torch.h>
+    #include <torch/script.h>
+    #pragma GCC diagnostic pop
+    #include <metatensor/torch.hpp>
+    #if METATENSOR_TORCH_VERSION_MAJOR != 0 || METATENSOR_TORCH_VERSION_MINOR != 5
+    #error "this code is only compatible with metatensor-torch >=0.5.1,<0.6"
+    #endif
+    int main() {
+      metatensor_torch::version();
+      return 0;
+    }
+
+_ACEOF
+if ac_fn_cxx_try_link "$LINENO"; then :
+  found=ok
+              { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
+$as_echo "yes" >&6; }
+else
+  { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
+$as_echo "no" >&6; }
+
+fi
+rm -f core conftest.err conftest.$ac_objext \
+    conftest$ac_exeext conftest.$ac_ext
+      else
+        for testlib in $testlibs
+        do
+          { $as_echo "$as_me:${as_lineno-$LINENO}: checking metatensor with -l$testlib" >&5
+$as_echo_n "checking metatensor with -l$testlib... " >&6; }
+          LIBS="-l$testlib $LIBS"
+          cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+/* end confdefs.h.  */
+
+    // torch header creates a lot a pedantic warnings, which we can't do anything about
+    // we disable them to make finding the relevant part in the config.log easier
+    #pragma GCC diagnostic push
+    #pragma GCC diagnostic ignored "-Wpedantic"
+    #pragma GCC diagnostic ignored "-Wunused-parameter"
+    #pragma GCC diagnostic ignored "-Wfloat-equal"
+    #pragma GCC diagnostic ignored "-Wfloat-conversion"
+    #pragma GCC diagnostic ignored "-Wimplicit-float-conversion"
+    #pragma GCC diagnostic ignored "-Wimplicit-int-conversion"
+    #pragma GCC diagnostic ignored "-Wshorten-64-to-32"
+    #pragma GCC diagnostic ignored "-Wsign-conversion"
+    #pragma GCC diagnostic ignored "-Wold-style-cast"
+    #include <torch/torch.h>
+    #include <torch/script.h>
+    #pragma GCC diagnostic pop
+    #include <metatensor/torch.hpp>
+    #if METATENSOR_TORCH_VERSION_MAJOR != 0 || METATENSOR_TORCH_VERSION_MINOR != 5
+    #error "this code is only compatible with metatensor-torch >=0.5.1,<0.6"
+    #endif
+    int main() {
+      metatensor_torch::version();
+      return 0;
+    }
+
+_ACEOF
+if ac_fn_cxx_try_link "$LINENO"; then :
+  found=ok
+                { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
+$as_echo "yes" >&6; }
+else
+  { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
+$as_echo "no" >&6; }
+
+fi
+rm -f core conftest.err conftest.$ac_objext \
+    conftest$ac_exeext conftest.$ac_ext
+          if test $found = ok ; then
+            break
+          fi
+          LIBS="$save_LIBS"
+        done
+      fi
+    fi
+
+    if test $found = ok ; then
+      $as_echo "#define __PLUMED_HAS_METATENSOR 1" >>confdefs.h
+
+      __PLUMED_HAS_METATENSOR=yes
+    else
+      { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: cannot enable __PLUMED_HAS_METATENSOR" >&5
+$as_echo "$as_me: WARNING: cannot enable __PLUMED_HAS_METATENSOR" >&2;}
+      LIBS="$save_LIBS"
+    fi
+
+fi
+
 # in non-debug mode, add -DNDEBUG
 if test "$debug" = false ; then
   { $as_echo "$as_me:${as_lineno-$LINENO}: Release mode, adding -DNDEBUG" >&5

configure.ac

@@ -323,6 +323,7 @@ PLUMED_CONFIG_ENABLE([af_ocl],[search for arrayfire_ocl],[no])
 PLUMED_CONFIG_ENABLE([af_cuda],[search for arrayfire_cuda],[no])
 PLUMED_CONFIG_ENABLE([af_cpu],[search for arrayfire_cpu],[no])
 PLUMED_CONFIG_ENABLE([libtorch],[search for libtorch],[no]) #added by luigibonati
+PLUMED_CONFIG_ENABLE([metatensor],[search for metatensor],[no])
 
 AC_ARG_VAR(SOEXT,[extension of dynamic libraries (so/dylib)])
 AC_ARG_VAR(STATIC_LIBS,[variables that should be linked statically directly to MD code - configure will add here -ldl if necessary ])
@@ -926,6 +927,11 @@ if test "$af_cpu" = true ; then
   PLUMED_CHECK_PACKAGE([arrayfire.h],[af_is_double],[__PLUMED_HAS_ARRAYFIRE],[afcpu])
 fi
 
+# metatensor requires libtorch
+if test $metatensor = true ; then
+  libtorch=true;
+fi
+
 #added by luigibonati
 if test $libtorch = true ; then 
   # disable as-needed in linking libraries (both static and shared)
@@ -963,6 +969,35 @@ if test $libtorch = true ; then
   fi
 fi
 
+if test $metatensor = true ; then
+  # find metatensor and metatensor_torch
+  PLUMED_CHECK_CXX_PACKAGE([metatensor],[
+    // torch header creates a lot a pedantic warnings, which we can't do anything about
+    // we disable them to make finding the relevant part in the config.log easier
+    #pragma GCC diagnostic push
+    #pragma GCC diagnostic ignored "-Wpedantic"
+    #pragma GCC diagnostic ignored "-Wunused-parameter"
+    #pragma GCC diagnostic ignored "-Wfloat-equal"
+    #pragma GCC diagnostic ignored "-Wfloat-conversion"
+    #pragma GCC diagnostic ignored "-Wimplicit-float-conversion"
+    #pragma GCC diagnostic ignored "-Wimplicit-int-conversion"
+    #pragma GCC diagnostic ignored "-Wshorten-64-to-32"
+    #pragma GCC diagnostic ignored "-Wsign-conversion"
+    #pragma GCC diagnostic ignored "-Wold-style-cast"
+    #include <torch/torch.h>
+    #include <torch/script.h>
+    #pragma GCC diagnostic pop
+    #include <metatensor/torch.hpp>
+    #if METATENSOR_TORCH_VERSION_MAJOR != 0 || METATENSOR_TORCH_VERSION_MINOR != 5
+    #error "this code is only compatible with metatensor-torch >=0.5.1,<0.6"
+    #endif
+    int main() {
+      metatensor_torch::version();
+      return 0;
+    }
+  ], [__PLUMED_HAS_METATENSOR], [metatensor metatensor_torch], [true])
+fi
+
 # in non-debug mode, add -DNDEBUG
 if test "$debug" = false ; then
   AC_MSG_NOTICE([Release mode, adding -DNDEBUG])

regtest/.gitignore

@@ -42,6 +42,7 @@
 !/clusters
 !/unittest
 !/wham
+!/metatensor
 # These files we just want to ignore completely
 tmp
 report.txt

regtest/metatensor/rt-basic/Makefile

@@ -0,0 +1 @@
+include ../../scripts/test.make

regtest/metatensor/rt-basic/config

@@ -0,0 +1,8 @@
+plumed_modules=metatensor
+plumed_needs=metatensor
+type=driver
+
+# NOTE: to enable --debug-forces, also change the dtype of the models to float64
+arg="--plumed plumed.dat --ixyz structure.xyz --length-units A --dump-forces forces --dump-forces-fmt %8.2f" # --debug-forces forces.num"
+
+PLUMED_ALLOW_SKIP_ON_TRAVIS=yes