update namd config patch to make namd3 work

zwpku · Sep 2, 2023 · 7987232 · 7987232
1 parent 39c1a4f
commit 7987232
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Showing 2 changed files with 11 additions and 11 deletions.
diff --git a/namd/config.patch b/namd/config.patch
@@ -1,5 +1,5 @@
 diff --git a/config b/config
-index 2bbb3e9a..d8d5e806 100755
+index 2bbb3e9a..d53d6d53 100755
 --- a/config
 +++ b/config
 @@ -56,6 +56,8 @@ function error_syntax {
@@ -11,20 +11,20 @@ index 2bbb3e9a..d8d5e806 100755
    echo ''
    if [ -n "${PRINT_ARCH_LIST+set}" ]; then
      ARCH_PAT=''
-@@ -156,6 +158,7 @@ function error_exists {
+@@ -151,6 +153,7 @@ function error_exists {
+   use_mkl=0
+   use_cuda=0
+   use_hip=0
++  use_colvars_torch=0
+   use_cuda_prof=0
+   use_rocm_prof=0
    use_memopt=0
-   use_mic=0
-   use_spec=0
-+  use_colvar_torch=0
-
-   if (( $# < 1 )); then
-     PRINT_ARCH_LIST=1
 @@ -254,6 +257,19 @@ function error_exists {
          ARCH_SUFFIX_ARG=$ARCH_SUFFIX_ARG-$1
        ;;
 
 +      --with-colvars-torch)
-+        use_colvar_torch=1
++        use_colvars_torch=1
 +      ;;
 +
 +      --torch-prefix)
@@ -44,7 +44,7 @@ index 2bbb3e9a..d8d5e806 100755
      echo "COPTS = $CC_OPTS" >> Make.config
    fi
 -
-+  if (( "$use_colvar_torch" )); then
++  if (( "$use_colvars_torch" )); then
 +    echo "TORCHDIR = $TORCH_PREFIX" >> Make.config
 +    echo 'TORCHINCFLAGS = $(COPTI)$(TORCHDIR)/include $(COPTI)$(TORCHDIR)/include/torch/csrc/api/include' >> Make.config
 +    echo 'EXTRACOLVARSFLAGS = -std=c++17 -DTORCH $(TORCHINCFLAGS)' >> Make.config

diff --git a/update-colvars-code.sh b/update-colvars-code.sh
@@ -375,7 +375,7 @@ then
   fi
 
   # For torchann
-  patch -p1 -N -d ${target} < namd/config.patch
+  patch -F 12 -p1 -N -d ${target} < namd/config.patch
   sed -i '/^COLVARSCXXFLAGS =*/s/$/ $(EXTRACOLVARSFLAGS)/' ${target}/Makefile
 
   # Copy library files to the "colvars" folder