deepmodeling · wanghan-iapcm · Jul 4, 2023 · Jul 3, 2023 · Jul 3, 2023 · Jul 3, 2023
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -77,13 +77,14 @@ repos:
   hooks:
     # C++, js
     -   id: insert-license
-        files: \.(c|cc|cpp|js|ts)$
+        files: \.(c|cc|cpp|js|ts|h|hpp)$
         args:
         - --license-filepath
         - .license-header.txt
         - --comment-style
         - //
         - --no-extra-eol
+        exclude: ^source/3rdparty|source/lib/src/cuda/cudart/.+\.inc
     # CSS
     -   id: insert-license
         files: \.(css|scss)$

diff --git a/source/api_c/include/c_api.h b/source/api_c/include/c_api.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 #ifdef __cplusplus
 extern "C" {

diff --git a/source/api_c/include/c_api_internal.h b/source/api_c/include/c_api_internal.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #include <string>
 
 #include "DataModifier.h"

diff --git a/source/api_c/include/deepmd.hpp b/source/api_c/include/deepmd.hpp
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 /*
 Header-only DeePMD-kit C++ 11 library
 

diff --git a/source/api_c/tests/test_utils.h b/source/api_c/tests/test_utils.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 #include <gtest/gtest.h>
 

diff --git a/source/api_cc/include/AtomMap.h b/source/api_cc/include/AtomMap.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <vector>

diff --git a/source/api_cc/include/DataModifier.h b/source/api_cc/include/DataModifier.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include "DeepPot.h"

diff --git a/source/api_cc/include/DeepPot.h b/source/api_cc/include/DeepPot.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include "common.h"

diff --git a/source/api_cc/include/DeepTensor.h b/source/api_cc/include/DeepTensor.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include "common.h"

diff --git a/source/api_cc/include/common.h b/source/api_cc/include/common.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <iostream>

diff --git a/source/api_cc/include/tf_private.h b/source/api_cc/include/tf_private.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 /**
  * @file tf_private.h
  * @brief This file includes TensorFlow headers used for compilation.

diff --git a/source/api_cc/include/tf_public.h b/source/api_cc/include/tf_public.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 /**
  * @file tf_public.h
  * @brief This file declares incompleted TensorFlow class used for public

diff --git a/source/api_cc/tests/test_utils.h b/source/api_cc/tests/test_utils.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 #include <cmath>
 

diff --git a/source/gmx/include/gmx_plugin.h b/source/gmx/include/gmx_plugin.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #ifndef _GMX_PLUGIN_H_
 #define _GMX_PLUGIN_H_
 #ifdef DP_USE_CXX_API

diff --git a/source/ipi/include/Convert.h b/source/ipi/include/Convert.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <map>

diff --git a/source/ipi/include/StringSplit.h b/source/ipi/include/StringSplit.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #ifndef __StringSplit_h_wanghan__
 #define __StringSplit_h_wanghan__
 

diff --git a/source/ipi/include/XyzFileManager.h b/source/ipi/include/XyzFileManager.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #ifndef __XyzFileManager_h_wanghan__
 #define __XyzFileManager_h_wanghan__
 

diff --git a/source/ipi/include/sockets.h b/source/ipi/include/sockets.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <netdb.h>

diff --git a/source/lib/include/ComputeDescriptor.h b/source/lib/include/ComputeDescriptor.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <algorithm>

diff --git a/source/lib/include/DeviceFunctor.h b/source/lib/include/DeviceFunctor.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 #include <stdio.h>
 

diff --git a/source/lib/include/SimulationRegion.h b/source/lib/include/SimulationRegion.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #ifndef __SimulationRegion_h_wanghan__
 #define __SimulationRegion_h_wanghan__
 

diff --git a/source/lib/include/SimulationRegion_Impl.h b/source/lib/include/SimulationRegion_Impl.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #ifndef __SimulationRegion_Impl_h_wanghan__
 #define __SimulationRegion_Impl_h_wanghan__
 

diff --git a/source/lib/include/coord.h b/source/lib/include/coord.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include "region.h"

diff --git a/source/lib/include/device.h b/source/lib/include/device.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 #include <stdio.h>
 

diff --git a/source/lib/include/env_mat.h b/source/lib/include/env_mat.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <vector>

diff --git a/source/lib/include/env_mat_nvnmd.h b/source/lib/include/env_mat_nvnmd.h
@@ -1,4 +1,5 @@
 
+// SPDX-License-Identifier: LGPL-3.0-or-later
 /*
 //==================================================
  _   _  __     __  _   _   __  __   ____

diff --git a/source/lib/include/errors.h b/source/lib/include/errors.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <stdexcept>

diff --git a/source/lib/include/ewald.h b/source/lib/include/ewald.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <algorithm>

diff --git a/source/lib/include/fmt_nlist.h b/source/lib/include/fmt_nlist.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <vector>

diff --git a/source/lib/include/gelu.h b/source/lib/include/gelu.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 #include "device.h"
 

diff --git a/source/lib/include/gpu_cuda.h b/source/lib/include/gpu_cuda.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 #include <assert.h>
 #include <cuda_runtime.h>

diff --git a/source/lib/include/gpu_rocm.h b/source/lib/include/gpu_rocm.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 #include <assert.h>
 #include <hip/hip_runtime.h>

diff --git a/source/lib/include/map_aparam.h b/source/lib/include/map_aparam.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 namespace deepmd {

diff --git a/source/lib/include/neighbor_list.h b/source/lib/include/neighbor_list.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <algorithm>

diff --git a/source/lib/include/pair_tab.h b/source/lib/include/pair_tab.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 #include <vector>
 

diff --git a/source/lib/include/prod_env_mat.h b/source/lib/include/prod_env_mat.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 #include <vector>
 

diff --git a/source/lib/include/prod_env_mat_nvnmd.h b/source/lib/include/prod_env_mat_nvnmd.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 /*
 //==================================================
  _   _  __     __  _   _   __  __   ____

diff --git a/source/lib/include/prod_force.h b/source/lib/include/prod_force.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 namespace deepmd {

diff --git a/source/lib/include/prod_force_grad.h b/source/lib/include/prod_force_grad.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 namespace deepmd {

diff --git a/source/lib/include/prod_virial.h b/source/lib/include/prod_virial.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 namespace deepmd {

diff --git a/source/lib/include/prod_virial_grad.h b/source/lib/include/prod_virial_grad.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 namespace deepmd {

diff --git a/source/lib/include/region.h b/source/lib/include/region.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 namespace deepmd {

diff --git a/source/lib/include/soft_min_switch.h b/source/lib/include/soft_min_switch.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 namespace deepmd {

diff --git a/source/lib/include/soft_min_switch_force.h b/source/lib/include/soft_min_switch_force.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 namespace deepmd {

diff --git a/source/lib/include/soft_min_switch_force_grad.h b/source/lib/include/soft_min_switch_force_grad.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 namespace deepmd {

diff --git a/source/lib/include/soft_min_switch_virial.h b/source/lib/include/soft_min_switch_virial.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 namespace deepmd {

diff --git a/source/lib/include/soft_min_switch_virial_grad.h b/source/lib/include/soft_min_switch_virial_grad.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 namespace deepmd {

diff --git a/source/lib/include/switcher.h b/source/lib/include/switcher.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <cmath>

diff --git a/source/lib/include/tabulate.h b/source/lib/include/tabulate.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 namespace deepmd {

diff --git a/source/lib/include/utilities.h b/source/lib/include/utilities.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <cmath>

diff --git a/source/lmp/compute_deeptensor_atom.h b/source/lmp/compute_deeptensor_atom.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #ifdef COMPUTE_CLASS
 // clang-format off
 ComputeStyle(deeptensor/atom, ComputeDeeptensorAtom)

diff --git a/source/lmp/fix_dplr.h b/source/lmp/fix_dplr.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #ifdef FIX_CLASS
 
 FixStyle(dplr, FixDPLR)

diff --git a/source/lmp/fix_ttm_dp.h b/source/lmp/fix_ttm_dp.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #include <vector>
 
 #include "fix_ttm.h"

diff --git a/source/lmp/pair_deepmd.h b/source/lmp/pair_deepmd.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #ifndef LAMMPS_VERSION_NUMBER
 #error Please define LAMMPS_VERSION_NUMBER to yyyymmdd
 #endif

diff --git a/source/lmp/pppm_dplr.h b/source/lmp/pppm_dplr.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #ifdef KSPACE_CLASS
 // clang-format off
 KSpaceStyle(pppm/dplr, PPPMDPLR)

diff --git a/source/md/include/AdWeight.h b/source/md/include/AdWeight.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <vector>

diff --git a/source/md/include/Convert.h b/source/md/include/Convert.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <map>

diff --git a/source/md/include/CosSwitch.h b/source/md/include/CosSwitch.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 #include <cmath>
 

diff --git a/source/md/include/Gaussian.h b/source/md/include/Gaussian.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <cmath>

diff --git a/source/md/include/GroFileManager.h b/source/md/include/GroFileManager.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #ifndef __GroFileManager_wanghan__
 #define __GroFileManager_wanghan__
 

diff --git a/source/md/include/HarmonicAngle.h b/source/md/include/HarmonicAngle.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <vector>

diff --git a/source/md/include/HarmonicBond.h b/source/md/include/HarmonicBond.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <vector>

diff --git a/source/md/include/Integrator.h b/source/md/include/Integrator.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <vector>

diff --git a/source/md/include/Interpolation.h b/source/md/include/Interpolation.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #ifndef __wanghan__Interpolation_h__
 #define __wanghan__Interpolation_h__
 

diff --git a/source/md/include/LJInter.h b/source/md/include/LJInter.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <vector>

diff --git a/source/md/include/LJTab.h b/source/md/include/LJTab.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <vector>

diff --git a/source/md/include/MaxShift.h b/source/md/include/MaxShift.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <vector>

diff --git a/source/md/include/Poly.h b/source/md/include/Poly.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #ifndef __wanghan_Poly_h__
 #define __wanghan_Poly_h__
 

diff --git a/source/md/include/RandomGenerator.h b/source/md/include/RandomGenerator.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 namespace RandomGenerator_MT19937 {

diff --git a/source/md/include/Statistics.h b/source/md/include/Statistics.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <vector>

diff --git a/source/md/include/StringSplit.h b/source/md/include/StringSplit.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #ifndef __StringSplit_h_wanghan__
 #define __StringSplit_h_wanghan__
 

diff --git a/source/md/include/TF.h b/source/md/include/TF.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <string>

diff --git a/source/md/include/TableFileLoader.h b/source/md/include/TableFileLoader.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #ifndef __TableFileLoader_h_wanghan__
 #define __TableFileLoader_h_wanghan__
 

diff --git a/source/md/include/Tabulated.h b/source/md/include/Tabulated.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <vector>

diff --git a/source/md/include/Trajectory.h b/source/md/include/Trajectory.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #ifndef __MDFileManager_Trajectory_h_wanghan__
 #define __MDFileManager_Trajectory_h_wanghan__
 

diff --git a/source/md/include/UnitManager.h b/source/md/include/UnitManager.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
 #include <string>

diff --git a/source/md/include/XyzFileManager.h b/source/md/include/XyzFileManager.h
@@ -1,3 +1,4 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #ifndef __XyzFileManager_h_wanghan__
 #define __XyzFileManager_h_wanghan__