From 0cdc151dd59960ca48039e8c682da61bb7bb1e9a Mon Sep 17 00:00:00 2001
From: Andreas Singraber <andreas.singraber@gmx.at>
Date: Tue, 11 May 2021 23:25:35 +0200
Subject: [PATCH] Ensure compatibility with LAMMPS PR

---
 src/interface/LAMMPS/src/USER-NNP/Install.sh |  3 +-
 src/libnnpif/LAMMPS/Makefile.lammps          |  6 ++--
 src/libnnpif/makefile                        | 30 ++++++++++++++------
 src/makefile                                 |  1 +
 4 files changed, 26 insertions(+), 14 deletions(-)

diff --git a/src/interface/LAMMPS/src/USER-NNP/Install.sh b/src/interface/LAMMPS/src/USER-NNP/Install.sh
index 5cdb084b8..b480b4451 100644
--- a/src/interface/LAMMPS/src/USER-NNP/Install.sh
+++ b/src/interface/LAMMPS/src/USER-NNP/Install.sh
@@ -38,7 +38,6 @@ if (test $1 = 1) then
     sed -i -e 's/[^ \t]*nnp[^ \t]* //g' ../Makefile.package
     sed -i -e 's|^PKG_INC =[ \t]*|&-I..\/..\/lib\/nnp\/include |' ../Makefile.package
     sed -i -e 's|^PKG_PATH =[ \t]*|&-L..\/..\/lib\/nnp\/lib |' ../Makefile.package
-    sed -i -e 's|^PKG_LIB =[ \t]*|&-lnnpif -lnnp |' ../Makefile.package
     sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(nnp_SYSINC) |' ../Makefile.package
     sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(nnp_SYSLIB) |' ../Makefile.package
     sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(nnp_SYSPATH) |' ../Makefile.package
@@ -48,7 +47,7 @@ if (test $1 = 1) then
     sed -i -e '/^include.*nnp.*$/d' ../Makefile.package.settings
     # multiline form needed for BSD sed on Macs
     sed -i -e '4 i \
-include ..\/..\/lib\/nnp\/src\/libnnpif\/LAMMPS\/Makefile.lammps
+include ..\/..\/lib\/nnp\/lib\/Makefile.lammps-extra
 ' ../Makefile.package.settings
 
   fi
diff --git a/src/libnnpif/LAMMPS/Makefile.lammps b/src/libnnpif/LAMMPS/Makefile.lammps
index 144fd0dbc..fc83b61f8 100644
--- a/src/libnnpif/LAMMPS/Makefile.lammps
+++ b/src/libnnpif/LAMMPS/Makefile.lammps
@@ -1,5 +1,5 @@
 # Settings that the LAMMPS build will import when this package library is used
 
-nnp_SYSINC =
-nnp_SYSLIB =
-nnp_SYSPATH =
+hdnnp_SYSINC =
+hdnnp_SYSLIB = -lnnpif -lnnp
+hdnnp_SYSPATH =
diff --git a/src/libnnpif/makefile b/src/libnnpif/makefile
index e4db1e0d3..2213678c2 100644
--- a/src/libnnpif/makefile
+++ b/src/libnnpif/makefile
@@ -88,22 +88,36 @@ OBJ=$(SRC:.cpp=.o)
 ###############################################################################
 # RULES
 ###############################################################################
-.PHONY: all headers lammps-mf clean rebuild
+.PHONY: all \
+	headers \
+	lammps-prep \
+	lammps-mf \
+	lammps-mf-internal \
+	lammps-cmake \
+	clean rebuild
 
 ifeq ($(MODE), shared)
-all: headers lammps-mf $(LIB).so
+all: headers lammps-prep $(LIB).so
 else
-all: headers lammps-mf $(LIB).a
+all: headers lammps-prep $(LIB).a
 endif
 
 headers:
 	cp $(HEADERS) $(PROJECT_INCLUDE)
 
 LAMMPS_OPTIONS := $(filter -DN2P2_%,$(OPTIONS))
+lammps-prep: lammps-mf lammps-cmake
+
 lammps-mf:
-	@sed -i.bak -E "s,(nnp_SYSINC =).*,\1 $(LAMMPS_OPTIONS)," LAMMPS/Makefile.lammps
-	@rm LAMMPS/Makefile.lammps.bak
 	cp LAMMPS/Makefile.lammps $(PROJECT_LIB)/Makefile.lammps-extra
+	@sed -i.bak -E "s,(hdnnp_SYSINC =).*,\1 $(LAMMPS_OPTIONS)," $(PROJECT_LIB)/Makefile.lammps-extra
+	@rm $(PROJECT_LIB)/Makefile.lammps-extra.bak
+
+lammps-mf-internal: lammps-mf
+	sed -i.bak -E "s,hdnnp,nnp," $(PROJECT_LIB)/Makefile.lammps-extra
+	@rm $(PROJECT_LIB)/Makefile.lammps-extra.bak
+
+lammps-cmake:
 	$(RM) -f $(PROJECT_LIB)/lammps-extra.cmake
 	touch $(PROJECT_LIB)/lammps-extra.cmake
 	for flag in $(LAMMPS_OPTIONS); do \
@@ -122,7 +136,7 @@ $(LIB).a: $(OBJ)
 %.o: %.cpp
 	$(MPICC) $(CFLAGS) $(DEBUG) $(INCLUDES) $(OPTIONS) -o $@ -c $<
 
-clean: clean-headers clean-lammps-mf
+clean: clean-headers clean-lammps-prep
 	$(RM) $(OBJ)
 	$(RM) $(OBJ:.o=.gcno) $(OBJ:.o=.gcda) $(LIB).so $(LIB).a
 	$(RM) $(PROJECT_LIB)/$(LIB).so $(PROJECT_LIB)/$(LIB).a
@@ -130,9 +144,7 @@ clean: clean-headers clean-lammps-mf
 clean-headers:
 	cd $(PROJECT_INCLUDE) && $(RM) $(notdir $(HEADERS))
 
-clean-lammps-mf:
-	@sed -i.bak -E "s,(nnp_SYSINC =).*,\1," LAMMPS/Makefile.lammps
-	$(RM) LAMMPS/Makefile.lammps.bak
+clean-lammps-prep:
 	$(RM) $(PROJECT_LIB)/Makefile.lammps-extra
 	$(RM) $(PROJECT_LIB)/lammps-extra.cmake
 
diff --git a/src/makefile b/src/makefile
index 580c91d4e..30e56d5e8 100644
--- a/src/makefile
+++ b/src/makefile
@@ -163,6 +163,7 @@ $(CLEAN_APP):
 # lammps-nnp #
 ##############
 lammps-nnp: libnnpif
+	cd libnnpif && $(MAKE) lammps-mf-internal
 	cd interface && $(MAKE) $@ COMP=$(COMP) MODE=$(MODE)
 
 clean-lammps-nnp: