Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Test new open ffmast fix #1237

Open
wants to merge 4 commits into
base: main
Choose a base branch
from
Open

Test new open ffmast fix #1237

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
4 commits
Select commit Hold shift + click to select a range
d548b28
test new open ffmast fix
mikemhenry Sep 28, 2023
e4dfbed
Merge branch 'main' into test/test_if_ffast_fix_works
mikemhenry Sep 28, 2023
6e78834
re-enabling failing Openmm8 tests
ijpulidos Sep 28, 2023
e9dff99
removing extra pip :)
ijpulidos Sep 28, 2023
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
1 change: 1 addition & 0 deletions .github/workflows/CI.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -77,6 +77,7 @@ jobs:
shell: bash -l {0}
run: |
python -m pip install --no-deps -v .
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}
Expand Down
4 changes: 2 additions & 2 deletions perses/tests/test_relative.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand Down
2 changes: 1 addition & 1 deletion perses/tests/test_relative_point_mutation_setup.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down