From 6f35f15e4678d0845450735a3a951c3748532213 Mon Sep 17 00:00:00 2001 From: Daniel Bauer Date: Thu, 22 Jul 2021 16:34:43 +0200 Subject: [PATCH] faster tests (2) --- tests/data/2d_cyclic_reduced.out | 2501 +++++++++++++++++++++ tests/data/metadata_2d_cyclic_reduced.dat | 418 ++++ tests/examples.rs | 14 +- 3 files changed, 2927 insertions(+), 6 deletions(-) create mode 100644 tests/data/2d_cyclic_reduced.out create mode 100644 tests/data/metadata_2d_cyclic_reduced.dat diff --git a/tests/data/2d_cyclic_reduced.out b/tests/data/2d_cyclic_reduced.out new file mode 100644 index 0000000..0a7ff3b --- /dev/null +++ b/tests/data/2d_cyclic_reduced.out @@ -0,0 +1,2501 @@ +#coord1 coord2 Free Energy +/- Probability +/- +-3.078761 -3.078761 9.822414 0.000000 0.000470 0.000000 +-2.953097 -3.078761 6.915852 0.000000 0.001509 0.000000 +-2.827433 -3.078761 4.500831 0.000000 0.003972 0.000000 +-2.701770 -3.078761 3.015240 0.000000 0.007206 0.000000 +-2.576106 -3.078761 2.930359 0.000000 0.007456 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100.0 +../../example/2d_cyclic/COLVAR+3.0+2.0.xvg +2.0 +3.0 100.0 100.0 +../../example/2d_cyclic/COLVAR+3.0+2.25.xvg +2.25 +3.0 100.0 100.0 +../../example/2d_cyclic/COLVAR+3.0+2.75.xvg +2.75 +3.0 100.0 100.0 +../../example/2d_cyclic/COLVAR+3.0+3.0.xvg +3.0 +3.0 100.0 100.0 diff --git a/tests/examples.rs b/tests/examples.rs index 0a0c021..b4b667c 100644 --- a/tests/examples.rs +++ b/tests/examples.rs @@ -113,7 +113,7 @@ mod integration { } #[test] - #[ignore] + // #[ignore] fn wham_1d_cyclic_bootstrap() { let output_file = "/tmp/wham_test_1d_cyclic_bt.out"; get_command() @@ -136,20 +136,22 @@ mod integration { } #[test] - #[ignore] // expensive + // #[ignore] // expensive fn wham_2d_cyclic() { let output_file = "/tmp/wham_test_2d_cyclic.out"; + let out= get_command() - .args(&["--bins", "100,100", "--max", "pi,pi", "--min", "-pi,-pi", "-T", "300", "--cyclic"]) - .args(&["-f", "example/2d_cyclic/metadata.dat"]) + .args(&["--bins", "50,50", "--max", "pi,pi", "--min", "-pi,-pi", "-T", "300", "--cyclic"]) + .args(&["--tolerance", "0.001"]) + .args(&["-f", "tests/data/metadata_2d_cyclic_reduced.dat"]) .args(&["-o", output_file]) .output() .expect("failed to execute process"); - + println!("{:?}", out); assert!(fs::metadata(output_file).is_ok()); let output = Command::new("diff") .arg(output_file) - .arg("example/2d_cyclic/wham.out") + .arg("tests/data/2d_cyclic_reduced.out") .output() .expect("failed to run diff"); let output_len = String::from_utf8_lossy(&output.stdout).len();