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Remove x86 pin in env build #52

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merged 3 commits into from
Jul 29, 2024
Merged

Remove x86 pin in env build #52

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465db53
Remove x86 pin in env build
IAlibay Jul 22, 2024
b1c981f
Update velocityautocorr.py
IAlibay Jul 22, 2024
3113fd3
try something...
IAlibay Jul 22, 2024
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1 change: 0 additions & 1 deletion .github/workflows/gh-ci.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -55,7 +55,6 @@ jobs:
python-version: ${{ matrix.python-version }}
environment-file: devtools/conda-envs/test_env.yaml
add-pip-as-python-dependency: true
architecture: x64

miniforge-variant: Mambaforge
use-mamba: true
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18 changes: 9 additions & 9 deletions transport_analysis/tests/test_velocityautocorr.py
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Expand Up @@ -371,7 +371,7 @@ def test_self_diffusivity_step_vtraj_all_dims(
sd_actual = v_simple.self_diffusivity_gk()
sd_expected = (
integrate.simpson(
characteristic_poly(NSTEP, tdim_factor), range(NSTEP)
y=characteristic_poly(NSTEP, tdim_factor), x=range(NSTEP)
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This is an uneducated attempt at a fix (I understand the Python, I don't really use Simpson-based integration regularly enough to know it's doing the right thing).

)
/ tdim_factor
)
Expand All @@ -398,8 +398,8 @@ def test_self_diffusivity_start_stop_step_all_dims(
)
sd_expected = (
integrate.simpson(
characteristic_poly(NSTEP, tdim_factor)[tstart:tstop:tstep],
range(NSTEP)[tstart:tstop:tstep],
y=characteristic_poly(NSTEP, tdim_factor)[tstart:tstop:tstep],
x=range(NSTEP)[tstart:tstop:tstep],
)
/ tdim_factor
)
Expand Down Expand Up @@ -494,7 +494,7 @@ def test_fft_self_diffusivity_step_vtraj_all_dims(
sd_actual = v_fft.self_diffusivity_gk()
sd_expected = (
integrate.simpson(
characteristic_poly(NSTEP, tdim_factor), range(NSTEP)
y=characteristic_poly(NSTEP, tdim_factor), x=range(NSTEP)
)
/ tdim_factor
)
Expand All @@ -521,8 +521,8 @@ def test_fft_self_diffusivity_start_stop_step_all_dims(
)
sd_expected = (
integrate.simpson(
characteristic_poly(NSTEP, tdim_factor)[tstart:tstop:tstep],
range(NSTEP)[tstart:tstop:tstep],
y=characteristic_poly(NSTEP, tdim_factor)[tstart:tstop:tstep],
x=range(NSTEP)[tstart:tstop:tstep],
)
/ tdim_factor
)
Expand All @@ -539,7 +539,7 @@ def test_fft_self_diffusivity_odd_step_vtraj_all_dims(
sd_actual = v_fft.self_diffusivity_gk_odd()
sd_expected = (
integrate.trapezoid(
characteristic_poly(NSTEP, tdim_factor), range(NSTEP)
y=characteristic_poly(NSTEP, tdim_factor), x=range(NSTEP)
)
/ tdim_factor
)
Expand All @@ -566,8 +566,8 @@ def test_fft_self_diffusivity_odd_start_stop_step_all_dims(
)
sd_expected = (
integrate.trapezoid(
characteristic_poly(NSTEP, tdim_factor)[tstart:tstop:tstep],
range(NSTEP)[tstart:tstop:tstep],
y=characteristic_poly(NSTEP, tdim_factor)[tstart:tstop:tstep],
x=range(NSTEP)[tstart:tstop:tstep],
)
/ tdim_factor
)
Expand Down
4 changes: 2 additions & 2 deletions transport_analysis/velocityautocorr.py
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Expand Up @@ -353,8 +353,8 @@ def self_diffusivity_gk_odd(self, start=0, stop=0, step=1):

return (
integrate.simpson(
self.results.timeseries[start:stop:step],
self.times[start:stop:step],
y=self.results.timeseries[start:stop:step],
x=self.times[start:stop:step],
)
/ self.dim_fac
)
Expand Down
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