From e304b50fea3f2a4f3783b97f16a1173f6ea22cd5 Mon Sep 17 00:00:00 2001 From: rdguha Date: Mon, 8 Jan 2024 13:41:25 -0800 Subject: [PATCH] added tests for frequency and molecule optimization --- tests/qchem/conftest.py | 11 ++- tests/qchem/freq.qin.gz | Bin 0 -> 300 bytes tests/qchem/jobs/test_core.py | 79 +++++++++++++++--- tests/qchem/opt.qin.gz | Bin 0 -> 312 bytes tests/qchem/sp.qin.gz | Bin 0 -> 360 bytes .../qchem/water_frequency/inputs/mol.qin.gz | Bin 0 -> 300 bytes .../water_frequency/inputs/mol.qin.orig.gz | Bin 0 -> 305 bytes .../qchem/water_frequency/outputs/FW.json.gz | Bin 0 -> 1230 bytes .../outputs/FW_submit.script.gz | Bin 0 -> 443 bytes .../water_frequency/outputs/custodian.json.gz | Bin 0 -> 328 bytes .../water_frequency/outputs/mol.qclog.gz | Bin 0 -> 604 bytes .../qchem/water_frequency/outputs/mol.qin.gz | Bin 0 -> 300 bytes .../water_frequency/outputs/mol.qin.orig.gz | Bin 0 -> 305 bytes .../qchem/water_frequency/outputs/mol.qout.gz | Bin 0 -> 25019 bytes .../water_optimization/inputs/mol.qin.gz | Bin 0 -> 312 bytes .../water_optimization/inputs/mol.qin.orig.gz | Bin 0 -> 317 bytes .../water_optimization/outputs/FW.json.gz | Bin 0 -> 1234 bytes .../outputs/FW_submit.script.gz | Bin 0 -> 440 bytes .../outputs/custodian.json.gz | Bin 0 -> 328 bytes .../water_optimization/outputs/mol.qclog.gz | Bin 0 -> 602 bytes .../water_optimization/outputs/mol.qin.gz | Bin 0 -> 312 bytes .../outputs/mol.qin.orig.gz | Bin 0 -> 317 bytes .../water_optimization/outputs/mol.qout.gz | Bin 0 -> 11692 bytes .../water_single_point/inputs/mol.qin.gz | Bin 0 -> 360 bytes .../water_single_point/inputs/mol.qin.orig.gz | Bin 0 -> 365 bytes .../water_single_point/outputs/FW.json.gz | Bin 0 -> 1305 bytes .../outputs/FW_submit.script.gz | Bin 0 -> 438 bytes .../outputs/custodian.json.gz | Bin 0 -> 328 bytes .../water_single_point/outputs/mol.qclog.gz | Bin 0 -> 602 bytes .../water_single_point/outputs/mol.qin.gz | Bin 0 -> 360 bytes .../outputs/mol.qin.orig.gz | Bin 0 -> 365 bytes .../water_single_point/outputs/mol.qout.gz | Bin 0 -> 6295 bytes 32 files changed, 75 insertions(+), 15 deletions(-) create mode 100644 tests/qchem/freq.qin.gz create mode 100644 tests/qchem/opt.qin.gz create mode 100644 tests/qchem/sp.qin.gz create mode 100644 tests/test_data/qchem/water_frequency/inputs/mol.qin.gz create mode 100644 tests/test_data/qchem/water_frequency/inputs/mol.qin.orig.gz create mode 100644 tests/test_data/qchem/water_frequency/outputs/FW.json.gz create mode 100644 tests/test_data/qchem/water_frequency/outputs/FW_submit.script.gz create mode 100644 tests/test_data/qchem/water_frequency/outputs/custodian.json.gz create mode 100644 tests/test_data/qchem/water_frequency/outputs/mol.qclog.gz create mode 100644 tests/test_data/qchem/water_frequency/outputs/mol.qin.gz create mode 100644 tests/test_data/qchem/water_frequency/outputs/mol.qin.orig.gz create mode 100644 tests/test_data/qchem/water_frequency/outputs/mol.qout.gz create mode 100644 tests/test_data/qchem/water_optimization/inputs/mol.qin.gz create mode 100644 tests/test_data/qchem/water_optimization/inputs/mol.qin.orig.gz create mode 100644 tests/test_data/qchem/water_optimization/outputs/FW.json.gz create mode 100644 tests/test_data/qchem/water_optimization/outputs/FW_submit.script.gz create mode 100644 tests/test_data/qchem/water_optimization/outputs/custodian.json.gz create mode 100644 tests/test_data/qchem/water_optimization/outputs/mol.qclog.gz create mode 100644 tests/test_data/qchem/water_optimization/outputs/mol.qin.gz create mode 100644 tests/test_data/qchem/water_optimization/outputs/mol.qin.orig.gz create mode 100644 tests/test_data/qchem/water_optimization/outputs/mol.qout.gz create mode 100644 tests/test_data/qchem/water_single_point/inputs/mol.qin.gz create mode 100644 tests/test_data/qchem/water_single_point/inputs/mol.qin.orig.gz create mode 100644 tests/test_data/qchem/water_single_point/outputs/FW.json.gz create mode 100644 tests/test_data/qchem/water_single_point/outputs/FW_submit.script.gz create mode 100644 tests/test_data/qchem/water_single_point/outputs/custodian.json.gz create mode 100644 tests/test_data/qchem/water_single_point/outputs/mol.qclog.gz create mode 100644 tests/test_data/qchem/water_single_point/outputs/mol.qin.gz create mode 100644 tests/test_data/qchem/water_single_point/outputs/mol.qin.orig.gz create mode 100644 tests/test_data/qchem/water_single_point/outputs/mol.qout.gz diff --git a/tests/qchem/conftest.py b/tests/qchem/conftest.py index 52ff6d1cc8..13d270ce72 100644 --- a/tests/qchem/conftest.py +++ b/tests/qchem/conftest.py @@ -160,9 +160,16 @@ def check_qin( ref_qin_path = ref_path / "inputs" / "mol.qin.gz" ref_qin = QCInput.from_file(ref_qin_path) script_directory = Path(__file__).resolve().parent - user_qin_path = script_directory / "mol.qin.gz" - user_qin = QCInput.from_file(user_qin_path) # defaults = {"sym_ignore": True, "symmetry": False, "xc_grid": 3} + job_name = 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