From d548b28d324832469c530fb4ba4d76a9cb6884b0 Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Thu, 28 Sep 2023 07:57:53 -0700 Subject: [PATCH 1/3] test new open ffmast fix --- .github/workflows/CI.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index dd072768d..1f4b5680c 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -77,6 +77,7 @@ jobs: shell: bash -l {0} run: | python -m pip install --no-deps -v . + python -m pip pip install --no-cache-dir --pre -i https://pypi.anaconda.org/OpenEye/channel/beta/simple OpenEye-toolkits - name: Environment Information shell: bash -l {0} From 6e78834ddcfdc144ec9d3b4071344894d2b7c355 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Iv=C3=A1n=20Pulido?= <2949729+ijpulidos@users.noreply.github.com> Date: Thu, 28 Sep 2023 11:09:15 -0400 Subject: [PATCH 2/3] re-enabling failing Openmm8 tests --- perses/tests/test_relative.py | 4 ++-- perses/tests/test_relative_point_mutation_setup.py | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/perses/tests/test_relative.py b/perses/tests/test_relative.py index e6a9da4b9..61f578547 100644 --- a/perses/tests/test_relative.py +++ b/perses/tests/test_relative.py @@ -1017,7 +1017,7 @@ def run_RESTCapableHybridTopologyFactory_energies(test_name, phase, use_point_en else: for endstate in [0, 1]: validate_endstate_energies_md(htf, endstate=endstate, n_steps=10, save_freq=1) -@pytest.mark.skipif(os.getenv("OPENMM", default="7.7").upper() in ["8.0", "DEV"], reason="FastMath is BadMath") + def test_RESTCapableHybridTopologyFactory_energies(): """ Uses run_RESTCapableHybridTopologyFactory_energies() to run energy validation for RESTCapableHybridTopologyFactory @@ -1188,7 +1188,7 @@ def concatenate_files(input_files, output_file): if use_md_energies: validate_unsampled_endstates_md(htf, unsampled_endstates[endstate].system, endstate, n_steps=10, save_freq=1) -@pytest.mark.skipif(os.getenv("OPENMM", default="7.7").upper() in ["8.0", "DEV"], reason="FastMath is BadMath") + def test_unsampled_endstate_energies(): """ Uses run_unsampled_endstate_energies() to run energy validation for the unsampled endstates generated for diff --git a/perses/tests/test_relative_point_mutation_setup.py b/perses/tests/test_relative_point_mutation_setup.py index e9820faeb..77bc5d621 100644 --- a/perses/tests/test_relative_point_mutation_setup.py +++ b/perses/tests/test_relative_point_mutation_setup.py @@ -31,7 +31,7 @@ def test_PointMutationExecutor(): assert len(solvent_atoms.intersection(htf._atom_classes['core_atoms'])) != 0, "There are no water atoms in the core atom " \ "class, which may mean that the counterion was not introduced" -@pytest.mark.skipif(os.getenv("OPENMM", default="7.7").upper() in ["8.0", "DEV"], reason="FastMath is BadMath") + def test_PointMutationExecutor_endstate_validation(): """ Check that HybridTopologyFactory, RepartitionedHybridTopologyFactory, and RESTCapableHybridTopologyFactory objects From e9dff992d601d441dd3cb780000ebb9245bc35df Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Iv=C3=A1n=20Pulido?= <2949729+ijpulidos@users.noreply.github.com> Date: Thu, 28 Sep 2023 11:11:12 -0400 Subject: [PATCH 3/3] removing extra pip :) --- .github/workflows/CI.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index 1f4b5680c..19df764ba 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -77,7 +77,7 @@ jobs: shell: bash -l {0} run: | python -m pip install --no-deps -v . - python -m pip pip install --no-cache-dir --pre -i https://pypi.anaconda.org/OpenEye/channel/beta/simple OpenEye-toolkits + python -m pip install --no-cache-dir --pre -i https://pypi.anaconda.org/OpenEye/channel/beta/simple OpenEye-toolkits - name: Environment Information shell: bash -l {0}