From c651d2b124535f85b80e721a171c5541a2ffdca0 Mon Sep 17 00:00:00 2001
From: Dom <97384583+tosemml@users.noreply.github.com>
Date: Tue, 22 Aug 2023 21:56:19 -0700
Subject: [PATCH 1/2] use join

---
 qcengine/mdi_server.py | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/qcengine/mdi_server.py b/qcengine/mdi_server.py
index 425447dc..04167db0 100644
--- a/qcengine/mdi_server.py
+++ b/qcengine/mdi_server.py
@@ -217,9 +217,7 @@ def recv_natoms(self, natoms: Optional[int] = None) -> None:
         if natoms is None:
             natoms = MDI_Recv(1, MDI_INT, self.comm)
 
-        mol_string = ""
-        for iatom in range(natoms):
-            mol_string += "He " + str(1.0 * iatom) + " 0.0 0.0\n"
+        mol_string = " 0.0 0.0\n".join(["He " + str(1.0 * iatom) for iatom in range(natoms)])
         self.molecule = qcel.models.Molecule.from_data(mol_string)
 
         self.energy_is_current = False

From 76154b3129bd313fbbf6bc30e84a0dc884558438 Mon Sep 17 00:00:00 2001
From: Dom <97384583+tosemml@users.noreply.github.com>
Date: Wed, 6 Sep 2023 21:58:35 -0700
Subject: [PATCH 2/2] fix bug

---
 qcengine/mdi_server.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/qcengine/mdi_server.py b/qcengine/mdi_server.py
index 04167db0..8a5d40b8 100644
--- a/qcengine/mdi_server.py
+++ b/qcengine/mdi_server.py
@@ -217,7 +217,7 @@ def recv_natoms(self, natoms: Optional[int] = None) -> None:
         if natoms is None:
             natoms = MDI_Recv(1, MDI_INT, self.comm)
 
-        mol_string = " 0.0 0.0\n".join(["He " + str(1.0 * iatom) for iatom in range(natoms)])
+        mol_string = " 0.0 0.0\n".join(["He " + str(1.0 * iatom) for iatom in range(natoms)]) + " 0.0 0.0\n"
         self.molecule = qcel.models.Molecule.from_data(mol_string)
 
         self.energy_is_current = False