From b73dd4c7013366949ab754fd648df2ffb89793cd Mon Sep 17 00:00:00 2001
From: Fabian Zills <46721498+PythonFZ@users.noreply.github.com>
Date: Thu, 12 Dec 2024 15:28:54 +0100
Subject: [PATCH] fix tqdm order (#377)

* Update orca.py

* Update cp2k.py
---
 ipsuite/calculators/cp2k.py | 2 +-
 ipsuite/calculators/orca.py | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/ipsuite/calculators/cp2k.py b/ipsuite/calculators/cp2k.py
index 929c0d90..1f4c6983 100644
--- a/ipsuite/calculators/cp2k.py
+++ b/ipsuite/calculators/cp2k.py
@@ -95,7 +95,7 @@ def run(self):
         calc = self.get_calculator()
         self.failed_configs = {"skipped": []}
 
-        for idx, atoms in tqdm.tqdm(enumerate(self.data), ncols=70):
+        for idx, atoms in enumerate(tqdm.tqdm(self.data, ncols=70)):
             atoms.calc = calc
             try:
                 atoms.get_potential_energy()
diff --git a/ipsuite/calculators/orca.py b/ipsuite/calculators/orca.py
index fea371ff..65fd1158 100644
--- a/ipsuite/calculators/orca.py
+++ b/ipsuite/calculators/orca.py
@@ -39,7 +39,7 @@ def run(self):
             skip = len(db)
 
         calc = self.get_calculator()
-        for idx, atoms in tqdm.tqdm(enumerate(self.data), ncols=70, total=len(self.data)):
+        for idx, atoms in enumerate(tqdm.tqdm(self.data, ncols=70, total=len(self.data))):
             if idx < skip:
                 continue
             atoms.calc = calc