From 53d3a255e8961d335f0c87ad4a185a5d8f46a22f Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Sun, 23 Jun 2024 10:51:09 +0300 Subject: [PATCH 1/2] make sure numpy 2.0 is not installed yet Version lock numpy to the last <2 version, until other packages catch up. --- devtools/sella_environment.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/devtools/sella_environment.yml b/devtools/sella_environment.yml index 8c84f67fb7..f01fd0158e 100644 --- a/devtools/sella_environment.yml +++ b/devtools/sella_environment.yml @@ -7,6 +7,7 @@ dependencies: - pyyaml - pandas - ncurses + - numpy==1.26.4 - pip: - sella - typing-extensions From f399746db51cb4c28aecae876d4950a6cdc24da5 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Sun, 23 Jun 2024 10:51:24 +0300 Subject: [PATCH 2/2] Minor: typo --- arc/job/adapters/xtb_test.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/arc/job/adapters/xtb_test.py b/arc/job/adapters/xtb_test.py index 7a7f9fcbda..a5ba522067 100644 --- a/arc/job/adapters/xtb_test.py +++ b/arc/job/adapters/xtb_test.py @@ -260,7 +260,7 @@ def test_opt(self): ('C', 'C', 'O', 'H', 'H', 'H', 'H', 'H')) def test_opt_ts(self): - """Test optimizing a TS using Stella.""" + """Test optimizing a TS using Sella.""" self.assertIsNone(self.job_10.species[0].final_xyz) self.job_10.execute_incore() self.assertTrue(almost_equal_coords(self.job_10.species[0].final_xyz, self.ts_xyz))