fix: backport conda-forge build fixes

source/cmake/Findtensorflow.cmake

@@ -256,15 +256,14 @@ if(NOT TensorFlow_INCLUDE_DIRS_GOOGLE)
     STATUS
       "Protobuf headers are not found in the directory of TensorFlow, assuming external protobuf was used to build TensorFlow"
   )
-  if(NOT Protobuf_LIBRARY)
-    message(FATAL_ERROR "TensorFlow is not linked to protobuf")
-  endif()
-  get_filename_component(Protobuf_LIBRARY_DIRECTORY ${Protobuf_LIBRARY}
-                         DIRECTORY)
-  # assume the include directory is ../include
-  set(Protobuf_INCLUDE_DIR ${Protobuf_LIBRARY_DIRECTORY}/../include)
+  # TensorFlow 2.21 packages may not record protobuf as a direct runtime
+  # dependency. Find the external full protobuf library instead of relying on
+  # libtensorflow_framework's dependency list, which may also expose only the
+  # lite library on some platforms.
+  unset(Protobuf_LIBRARY)
   find_package(Protobuf REQUIRED)
   set(TensorFlow_INCLUDE_DIRS_GOOGLE ${Protobuf_INCLUDE_DIRS})
+  set(Protobuf_LIBRARY ${Protobuf_LIBRARIES})
 endif()
 list(APPEND TensorFlow_INCLUDE_DIRS ${TensorFlow_INCLUDE_DIRS_GOOGLE})
 

source/lmp/pair_deepmd_kokkos.cpp

@@ -113,7 +113,7 @@ void PairDeepMDKokkos<DeviceType>::unpack_reverse_comm(int n,
 
 template <class DeviceType>
 int PairDeepMDKokkos<DeviceType>::pack_reverse_comm_kokkos(
-    int n, int first, DAT::tdual_double_1d& buf) {
+    int n, int first, DeepMDKokkosCommBuffer& buf) {
   auto d_buf = buf.template view<DeviceType>();
   if (reverse_virial) {
     auto reverse_virial_data = k_reverse_virial.template view<DeviceType>();
@@ -141,7 +141,7 @@ int PairDeepMDKokkos<DeviceType>::pack_reverse_comm_kokkos(
 
 template <class DeviceType>
 void PairDeepMDKokkos<DeviceType>::unpack_reverse_comm_kokkos(
-    int n, DAT::tdual_int_1d list, DAT::tdual_double_1d& buf) {
+    int n, DAT::tdual_int_1d list, DeepMDKokkosCommBuffer& buf) {
   auto d_buf = buf.template view<DeviceType>();
   auto d_list = list.template view<DeviceType>();
   if (reverse_virial) {

source/lmp/pair_deepmd_kokkos.h

@@ -28,6 +28,14 @@ PairStyle(deepmd/kk/host,PairDeepMDKokkos<LMPHostType>);
 
 namespace LAMMPS_NS {
 
+// LAMMPS 22Jul2025 exposes reverse-communication buffers as X_FLOAT; newer
+// releases use a fixed double buffer for Kokkos pair styles.
+#if LAMMPS_VERSION_NUMBER < 20260704
+using DeepMDKokkosCommBuffer = DAT::tdual_xfloat_1d;
+#else
+using DeepMDKokkosCommBuffer = DAT::tdual_double_1d;
+#endif
+
 // GPU-resident inference for exported ``.pt2`` models whose forward consumes
 // an explicit edge graph: both the graph-input form (a compact, unpadded
 // neighbor graph) and the edge-input form. Both are dispatched through
@@ -64,10 +72,10 @@ class PairDeepMDKokkos : public PairDeepMD, public KokkosBase {
   // host-staged path.
   int pack_reverse_comm(int, int, double*) override;
   void unpack_reverse_comm(int, int*, double*) override;
-  int pack_reverse_comm_kokkos(int, int, DAT::tdual_double_1d&) override;
+  int pack_reverse_comm_kokkos(int, int, DeepMDKokkosCommBuffer&) override;
   void unpack_reverse_comm_kokkos(int,
                                   DAT::tdual_int_1d,
-                                  DAT::tdual_double_1d&) override;
+                                  DeepMDKokkosCommBuffer&) override;
 
   // Build the device edge graph of the edge-input schema from the Kokkos full
   // neighbor list, returning the edge count. Public because it launches
@@ -101,8 +109,14 @@ class PairDeepMDKokkos : public PairDeepMD, public KokkosBase {
 
   // Per-atom energy accumulator (aliases the base Pair ``eatom`` host array so
   // downstream per-atom computes/dumps see it after the device-to-host sync).
+  // The transformed accumulator view was added after the 22Jul2025 release.
+#if LAMMPS_VERSION_NUMBER < 20260704
+  DAT::tdual_double_1d k_eatom;
+  typename AT::t_double_1d d_eatom;
+#else
   DAT::ttransform_kkacc_1d k_eatom;
   typename AT::t_kkacc_1d d_eatom;
+#endif
 
   int edge_capacity;       // allocated edges in d_edge_index / d_edge_vec
   bool edge_vec_fp32;      // model graph ABI consumes edge vectors in fp32

source/lmp/pair_dpa4spin_kokkos.cpp

@@ -115,7 +115,7 @@ void PairDPA4SpinKokkos<DeviceType>::unpack_reverse_comm(int n,
 
 template <class DeviceType>
 int PairDPA4SpinKokkos<DeviceType>::pack_reverse_comm_kokkos(
-    int n, int first, DAT::tdual_double_1d& buf) {
+    int n, int first, DPA4SpinKokkosCommBuffer& buf) {
   auto d_buf = buf.template view<DeviceType>();
   if (reverse_virial) {
     auto reverse_virial_data = k_reverse_virial.template view<DeviceType>();
@@ -147,7 +147,7 @@ int PairDPA4SpinKokkos<DeviceType>::pack_reverse_comm_kokkos(
 
 template <class DeviceType>
 void PairDPA4SpinKokkos<DeviceType>::unpack_reverse_comm_kokkos(
-    int n, DAT::tdual_int_1d list, DAT::tdual_double_1d& buf) {
+    int n, DAT::tdual_int_1d list, DPA4SpinKokkosCommBuffer& buf) {
   auto d_buf = buf.template view<DeviceType>();
   auto d_list = list.template view<DeviceType>();
   if (reverse_virial) {

source/lmp/pair_dpa4spin_kokkos.h

@@ -28,6 +28,14 @@ PairStyle(dpa4spin/kk/host,PairDPA4SpinKokkos<LMPHostType>);
 
 namespace LAMMPS_NS {
 
+// LAMMPS 22Jul2025 exposes reverse-communication buffers as X_FLOAT; newer
+// releases use a fixed double buffer for Kokkos pair styles.
+#if LAMMPS_VERSION_NUMBER < 20260704
+using DPA4SpinKokkosCommBuffer = DAT::tdual_xfloat_1d;
+#else
+using DPA4SpinKokkosCommBuffer = DAT::tdual_double_1d;
+#endif
+
 // GPU-resident inference for exported native-spin ``.pt2`` models whose forward
 // consumes the compact canonical graph: a dual-CSR neighbor topology with
 // uint32 indices and float32 edge vectors, plus the per-node magnetic moment.
@@ -64,10 +72,10 @@ class PairDPA4SpinKokkos : public PairDPA4Spin, public KokkosBase {
   // overrides serve the host-staged path.
   int pack_reverse_comm(int, int, double*) override;
   void unpack_reverse_comm(int, int*, double*) override;
-  int pack_reverse_comm_kokkos(int, int, DAT::tdual_double_1d&) override;
+  int pack_reverse_comm_kokkos(int, int, DPA4SpinKokkosCommBuffer&) override;
   void unpack_reverse_comm_kokkos(int,
                                   DAT::tdual_int_1d,
-                                  DAT::tdual_double_1d&) override;
+                                  DPA4SpinKokkosCommBuffer&) override;
 
   // Gather the per-node magnetic moment from the Kokkos ``sp`` array. Public
   // because it launches an extended device lambda, which CUDA forbids inside
@@ -94,8 +102,14 @@ class PairDPA4SpinKokkos : public PairDPA4Spin, public KokkosBase {
 
   // Per-atom energy accumulator (aliases the base Pair ``eatom`` host array so
   // downstream per-atom computes/dumps see it after the device-to-host sync).
+  // The transformed accumulator view was added after the 22Jul2025 release.
+#if LAMMPS_VERSION_NUMBER < 20260704
+  DAT::tdual_double_1d k_eatom;
+  typename AT::t_double_1d d_eatom;
+#else
   DAT::ttransform_kkacc_1d k_eatom;
   typename AT::t_kkacc_1d d_eatom;
+#endif
 
   bool reverse_virial;     // reverse communication operates on centroid virial
   bool reverse_used_host;  // force reverse communication selected host staging

source/lmp/plugin/CMakeLists.txt

@@ -122,7 +122,35 @@ if(DEFINED LAMMPS_SOURCE_ROOT OR DEFINED LAMMPS_VERSION)
     find_package(Kokkos CONFIG REQUIRED)
     target_compile_definitions(${libname} PRIVATE LMP_KOKKOS)
     target_include_directories(${libname} PRIVATE ${LAMMPS_HEADER_DIR}/KOKKOS)
-    target_link_libraries(${libname} PUBLIC Kokkos::kokkos)
+
+    # A runtime LAMMPS plugin must use the Kokkos runtime already linked into
+    # liblammps. Linking the static Kokkos libraries here creates a second CUDA
+    # runtime instance and corrupts its shutdown state when the plugin is
+    # unloaded. Import only the compile/link flags needed for Kokkos device
+    # code; unresolved Kokkos symbols are resolved by liblammps at load time.
+    get_target_property(_kokkos_include_dirs Kokkos::kokkos
+                        INTERFACE_INCLUDE_DIRECTORIES)
+    get_target_property(_kokkos_compile_definitions Kokkos::kokkoscore
+                        INTERFACE_COMPILE_DEFINITIONS)
+    get_target_property(_kokkos_compile_options Kokkos::kokkoscore
+                        INTERFACE_COMPILE_OPTIONS)
+    get_target_property(_kokkos_link_options Kokkos::kokkoscore
+                        INTERFACE_LINK_OPTIONS)
+    get_target_property(_kokkos_compile_features Kokkos::kokkoscore
+                        INTERFACE_COMPILE_FEATURES)
+    target_include_directories(${libname} SYSTEM
+                               PRIVATE ${_kokkos_include_dirs})
+    target_compile_definitions(${libname}
+                               PRIVATE ${_kokkos_compile_definitions})
+    target_compile_options(${libname} PRIVATE ${_kokkos_compile_options})
+    target_link_options(${libname} PRIVATE ${_kokkos_link_options})
+    target_compile_features(${libname} PRIVATE ${_kokkos_compile_features})
+    if(TARGET Kokkos::CUDA)
+      target_link_libraries(${libname} PRIVATE Kokkos::CUDA)
+    endif()
+    if(TARGET Kokkos::LIBDL)
+      target_link_libraries(${libname} PRIVATE Kokkos::LIBDL)
+    endif()
   endif()
 
   # link: libdeepmd

source/lmp/plugin/deepmdplugin.cpp

@@ -7,6 +7,10 @@
 #include "deepmd_version.h"
 #include "fix_dplr.h"
 #include "lammpsplugin.h"
+#ifdef LMP_KOKKOS
+#include "pair_deepmd_kokkos.h"
+#include "pair_dpa4spin_kokkos.h"
+#endif
 #include "pair_deepmd.h"
 #include "pair_deepspin.h"
 #include "version.h"
@@ -19,6 +23,23 @@ using namespace LAMMPS_NS;
 static Pair* pairdeepmd(LAMMPS* lmp) { return new PairDeepMD(lmp); }
 static Pair* pairdeepspin(LAMMPS* lmp) { return new PairDeepSpin(lmp); }
 
+#ifdef LMP_KOKKOS
+// Runtime plugins do not consume the PairStyle declarations used by LAMMPS'
+// built-in package machinery, so register each Kokkos alias explicitly.
+static Pair* pairdeepmdkokkosdevice(LAMMPS* lmp) {
+  return new PairDeepMDKokkos<LMPDeviceType>(lmp);
+}
+static Pair* pairdeepmdkokkoshost(LAMMPS* lmp) {
+  return new PairDeepMDKokkos<LMPHostType>(lmp);
+}
+static Pair* pairdpa4spinkokkosdevice(LAMMPS* lmp) {
+  return new PairDPA4SpinKokkos<LMPDeviceType>(lmp);
+}
+static Pair* pairdpa4spinkokkoshost(LAMMPS* lmp) {
+  return new PairDPA4SpinKokkos<LMPHostType>(lmp);
+}
+#endif
+
 static Compute* computedeepmdtensoratom(LAMMPS* lmp, int narg, char** arg) {
   return new ComputeDeeptensorAtom(lmp, narg, arg);
 }
@@ -48,6 +69,37 @@ extern "C" void lammpsplugin_init(void* lmp, void* handle, void* regfunc) {
   plugin.handle = handle;
   (*register_plugin)(&plugin, lmp);
 
+#ifdef LMP_KOKKOS
+  plugin.version = LAMMPS_VERSION;
+  plugin.style = "pair";
+  plugin.name = "deepmd/kk";
+  plugin.info = "deepmd Kokkos pair style " STR_GIT_SUMM;
+  plugin.author = "Han Wang";
+  plugin.creator.v1 = (lammpsplugin_factory1*)&pairdeepmdkokkosdevice;
+  plugin.handle = handle;
+  (*register_plugin)(&plugin, lmp);
+
+  plugin.name = "deepmd/kk/device";
+  (*register_plugin)(&plugin, lmp);
+
+  plugin.name = "deepmd/kk/host";
+  plugin.creator.v1 = (lammpsplugin_factory1*)&pairdeepmdkokkoshost;
+  (*register_plugin)(&plugin, lmp);
+
+  plugin.name = "dpa4spin/kk";
+  plugin.info = "dpa4spin Kokkos pair style " STR_GIT_SUMM;
+  plugin.author = "Duo Zhang";
+  plugin.creator.v1 = (lammpsplugin_factory1*)&pairdpa4spinkokkosdevice;
+  (*register_plugin)(&plugin, lmp);
+
+  plugin.name = "dpa4spin/kk/device";
+  (*register_plugin)(&plugin, lmp);
+
+  plugin.name = "dpa4spin/kk/host";
+  plugin.creator.v1 = (lammpsplugin_factory1*)&pairdpa4spinkokkoshost;
+  (*register_plugin)(&plugin, lmp);
+#endif
+
   plugin.version = LAMMPS_VERSION;
   plugin.style = "pair";
   plugin.name = "deepspin";