[pre-commit.ci] auto fixes from pre-commit.com hooks

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iProzd · Nov 7, 2024 · e09bf5a · e09bf5a
1 parent d20d668
commit e09bf5a
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Showing 3 changed files with 25 additions and 19 deletions.
diff --git a/source/api_c/include/c_api.h b/source/api_c/include/c_api.h
@@ -382,7 +382,7 @@ extern void DP_DeepPotCompute2(DP_DeepPot* dp,
                                double* atomic_virial);
 
 /**
- * @brief Evaluate the energy, force, magnetic force and virial by using a DP 
+ * @brief Evaluate the energy, force, magnetic force and virial by using a DP
  * spin model. (double version)
  * @version 2
  * @param[in] dp The DP spin model to use.
@@ -401,7 +401,7 @@ extern void DP_DeepPotCompute2(DP_DeepPot* dp,
  * natoms x dim_aparam.
  * @param[out] energy Output energy.
  * @param[out] force Output force. The array should be of size natoms x 3.
- * @param[out] force_mag Output magnetic force on each atom. The array should be 
+ * @param[out] force_mag Output magnetic force on each atom. The array should be
  * of size natoms x 3.
  * @param[out] virial Output virial. The array should be of size 9.
  * @param[out] atomic_energy Output atomic energy. The array should be of size
@@ -487,7 +487,7 @@ extern void DP_DeepPotComputef2(DP_DeepPot* dp,
  * natoms x dim_aparam.
  * @param[out] energy Output energy.
  * @param[out] force Output force. The array should be of size natoms x 3.
- * @param[out] force_mag Output magnetic force on each atom. The array should be 
+ * @param[out] force_mag Output magnetic force on each atom. The array should be
  * of size natoms x 3.
  * @param[out] virial Output virial. The array should be of size 9.
  * @param[out] atomic_energy Output atomic energy. The array should be of size
@@ -561,7 +561,7 @@ extern void DP_DeepPotComputeNList2(DP_DeepPot* dp,
                                     double* atomic_virial);
 
 /**
- * @brief Evaluate the energy, force and virial by using a DP spin model 
+ * @brief Evaluate the energy, force and virial by using a DP spin model
  * with the neighbor list. (double version)
  * @version 2
  * @param[in] dp The DP spin model to use.
@@ -583,7 +583,7 @@ extern void DP_DeepPotComputeNList2(DP_DeepPot* dp,
  * natoms x dim_aparam.
  * @param[out] energy Output energy.
  * @param[out] force Output force. The array should be of size natoms x 3.
- * @param[out] force_mag Output magnetic force on each atom. The array should be 
+ * @param[out] force_mag Output magnetic force on each atom. The array should be
  * of size natoms x 3.
  * @param[out] virial Output virial. The array should be of size 9.
  * @param[out] atomic_energy Output atomic energy. The array should be of size
@@ -660,7 +660,7 @@ extern void DP_DeepPotComputeNListf2(DP_DeepPot* dp,
                                      float* atomic_virial);
 
 /**
- * @brief Evaluate the energy, force and virial by using a DP spin model 
+ * @brief Evaluate the energy, force and virial by using a DP spin model
  * with the neighbor list. (float version)
  * @version 2
  * @param[in] dp The DP spin model to use.
@@ -682,7 +682,7 @@ extern void DP_DeepPotComputeNListf2(DP_DeepPot* dp,
  * natoms x dim_aparam.
  * @param[out] energy Output energy.
  * @param[out] force Output force. The array should be of size natoms x 3.
- * @param[out] force_mag Output magnetic force on each atom. The array should be 
+ * @param[out] force_mag Output magnetic force on each atom. The array should be
  * of size natoms x 3.
  * @param[out] virial Output virial. The array should be of size 9.
  * @param[out] atomic_energy Output atomic energy. The array should be of size
@@ -1138,8 +1138,8 @@ void DP_DeepPotModelDeviComputeNList2(DP_DeepPotModelDevi* dp,
                                       double* atomic_virial);
 
 /**
- * @brief Evaluate the energy, force and virial by using a DP spin model deviation
- * with neighbor list. (double version)
+ * @brief Evaluate the energy, force and virial by using a DP spin model
+ *deviation with neighbor list. (double version)
  * @version 2
  * @param[in] dp The DP model deviation to use.
  * @param[in] nframes The number of frames. Only support 1 for now.
@@ -1160,7 +1160,7 @@ void DP_DeepPotModelDeviComputeNList2(DP_DeepPotModelDevi* dp,
  *natoms x dim_aparam.
  * @param[out] energy Output energy.
  * @param[out] force Output force. The array should be of size natoms x 3.
- * @param[out] force_mag Output magnetic force on each atom. The array should be 
+ * @param[out] force_mag Output magnetic force on each atom. The array should be
  * of size natoms x 3.
  * @param[out] virial Output virial. The array should be of size 9.
  * @param[out] atomic_energy Output atomic energy. The array should be of size
@@ -1236,8 +1236,8 @@ void DP_DeepPotModelDeviComputeNListf2(DP_DeepPotModelDevi* dp,
                                        float* atomic_virial);
 
 /**
- * @brief Evaluate the energy, force and virial by using a DP spin model deviation
- * with neighbor list. (float version)
+ * @brief Evaluate the energy, force and virial by using a DP spin model
+ *deviation with neighbor list. (float version)
  * @version 2
  * @param[in] dp The DP model deviation to use.
  * @param[in] nframes The number of frames. Only support 1 for now.
@@ -1258,7 +1258,7 @@ void DP_DeepPotModelDeviComputeNListf2(DP_DeepPotModelDevi* dp,
  *natoms x dim_aparam.
  * @param[out] energy Output energy.
  * @param[out] force Output force. The array should be of size natoms x 3.
- * @param[out] force_mag Output magnetic force on each atom. The array should be 
+ * @param[out] force_mag Output magnetic force on each atom. The array should be
  * of size natoms x 3.
  * @param[out] virial Output virial. The array should be of size 9.
  * @param[out] atomic_energy Output atomic energy. The array should be of size

diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp
@@ -121,7 +121,8 @@ void PairDeepMD::compute(int eflag, int vflag) {
   int newton_pair = force->newton_pair;
 
   if (atom->sp_flag) {
-    error->all(FLERR,
+    error->all(
+        FLERR,
         "Pair style 'deepmd' does not support spin atoms, please use pair "
         "style 'deepspin' instead.");
   }
@@ -850,7 +851,8 @@ int PairDeepMD::pack_reverse_comm(int n, int first, double *buf) {
   m = 0;
   last = first + n;
   if (atom->sp_flag) {
-    error->all(FLERR,
+    error->all(
+        FLERR,
         "Pair style 'deepmd' does not support spin atoms, please use pair "
         "style 'deepspin' instead.");
   } else {
@@ -872,7 +874,8 @@ void PairDeepMD::unpack_reverse_comm(int n, int *list, double *buf) {
 
   m = 0;
   if (atom->sp_flag) {
-    error->all(FLERR,
+    error->all(
+        FLERR,
         "Pair style 'deepmd' does not support spin atoms, please use pair "
         "style 'deepspin' instead.");
   } else {

diff --git a/source/lmp/pair_deepspin.cpp b/source/lmp/pair_deepspin.cpp
@@ -133,7 +133,8 @@ void PairDeepSpin::compute(int eflag, int vflag) {
       }
     }
   } else {
-    error->all(FLERR,
+    error->all(
+        FLERR,
         "Pair style 'deepspin' only supports spin atoms, please use pair style "
         "'deepmd' instead.");
   }
@@ -891,7 +892,8 @@ int PairDeepSpin::pack_reverse_comm(int n, int first, double *buf) {
   m = 0;
   last = first + n;
   if (!atom->sp_flag) {
-    error->all(FLERR,
+    error->all(
+        FLERR,
         "Pair style 'deepspin' only supports spin atoms, please use pair style "
         "'deepmd' instead.");
   } else {
@@ -916,7 +918,8 @@ void PairDeepSpin::unpack_reverse_comm(int n, int *list, double *buf) {
 
   m = 0;
   if (!atom->sp_flag) {
-    error->all(FLERR,
+    error->all(
+        FLERR,
         "Pair style 'deepspin' only supports spin atoms, please use pair style "
         "'deepmd' instead.");
   } else {