From 23461db8c5adb4654c88b735e4c8236bdeb7609e Mon Sep 17 00:00:00 2001 From: Michal Keslin Date: Sun, 10 Dec 2023 14:07:33 +0200 Subject: [PATCH] Removing file 1 and file 2 from Molpro's input file !f --- arc/job/adapters/molpro.py | 2 -- arc/job/adapters/molpro_test.py | 4 ---- 2 files changed, 6 deletions(-) diff --git a/arc/job/adapters/molpro.py b/arc/job/adapters/molpro.py index 2bf66c39ba..a3e8b96b71 100644 --- a/arc/job/adapters/molpro.py +++ b/arc/job/adapters/molpro.py @@ -38,8 +38,6 @@ input_template = """***,${label} memory,${memory},m; -file,1,file1.int !allocate permanent integral file -file,2,file2.wfu !allocate permanent wave-function (dump) file geometry={angstrom; ${xyz}} diff --git a/arc/job/adapters/molpro_test.py b/arc/job/adapters/molpro_test.py index 4db70cf94e..c73aeaa974 100644 --- a/arc/job/adapters/molpro_test.py +++ b/arc/job/adapters/molpro_test.py @@ -77,8 +77,6 @@ def test_write_input_file(self): content_1 = f.read() job_1_expected_input_file = """***,spc1 memory,40,m; -file,1,file1.int !allocate permanent integral file -file,2,file2.wfu !allocate permanent wave-function (dump) file geometry={angstrom; O 0.00000000 0.00000000 1.00000000} @@ -108,8 +106,6 @@ def test_write_input_file(self): content_2 = f.read() job_2_expected_input_file = """***,spc1 memory,40,m; -file,1,file1.int !allocate permanent integral file -file,2,file2.wfu !allocate permanent wave-function (dump) file geometry={angstrom; O 0.00000000 0.00000000 1.00000000}