From 353121c942ad09a3410956a2ab33a34648fb9341 Mon Sep 17 00:00:00 2001
From: exapde <exapde@gmail.com>
Date: Fri, 21 Jun 2024 22:08:20 -0400
Subject: [PATCH] update compute descriptors

---
 src/ML-POD/fitpod_command.cpp | 26 +++++++++++++-------------
 src/ML-POD/pair_pod.cpp       |  2 +-
 2 files changed, 14 insertions(+), 14 deletions(-)

diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp
index 805c0d745a..47feb19f58 100644
--- a/src/ML-POD/fitpod_command.cpp
+++ b/src/ML-POD/fitpod_command.cpp
@@ -73,21 +73,21 @@ void FitPOD::command(int narg, char **arg)
 
   if (coeff_file != "") podArrayCopy(desc.c, fastpodptr->coeff, fastpodptr->nCoeffAll);
 
+  if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) {
+    environment_cluster_calculation(envdata);
+    //error->all(FLERR, "stop after environment_cluster_calculation");
+      memory->destroy(envdata.lattice);
+      memory->destroy(envdata.energy);
+      memory->destroy(envdata.stress);
+      memory->destroy(envdata.position);
+      memory->destroy(envdata.force);
+      memory->destroy(envdata.atomtype);
+      memory->destroy(envdata.we);
+      memory->destroy(envdata.wf);
+  }
+  
   if (compute_descriptors==0) {
 
-    if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) {
-      environment_cluster_calculation(envdata);
-      //error->all(FLERR, "stop after environment_cluster_calculation");
-        memory->destroy(envdata.lattice);
-        memory->destroy(envdata.energy);
-        memory->destroy(envdata.stress);
-        memory->destroy(envdata.position);
-        memory->destroy(envdata.force);
-        memory->destroy(envdata.atomtype);
-        memory->destroy(envdata.we);
-        memory->destroy(envdata.wf);
-    }
-
     // compute POD coefficients using least-squares method
     if (coeff_file == "") {
       least_squares_fit(traindata);
diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp
index c6d0de7c0d..bbcc62ef3a 100644
--- a/src/ML-POD/pair_pod.cpp
+++ b/src/ML-POD/pair_pod.cpp
@@ -161,7 +161,7 @@ void PairPOD::compute(int eflag, int vflag)
 
 //   // we must enforce using F dot r, since we have no energy or stress tally calls.
 //   vflag_fdotr = 1;
-// 
+//
 //   if (peratom_warn && (vflag_atom || eflag_atom)) {
 //     peratom_warn = false;
 //     if (comm->me == 0)