diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index c09ead25..0ffe07e2 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -10,18 +10,18 @@ ci: submodules: false repos: - repo: https://github.com/pre-commit/pre-commit-hooks - rev: v4.6.0 + rev: v5.0.0 hooks: - id: check-yaml - id: end-of-file-fixer - id: trailing-whitespace - repo: https://github.com/psf/black - rev: 24.4.2 + rev: 25.1.0 hooks: - id: black args: [--line-length=80, --target-version=py38] - repo: https://github.com/pycqa/isort - rev: 5.13.2 + rev: 6.0.1 hooks: - id: isort name: isort (python) diff --git a/reproducibility_project/mdmc_ethanol_subproject/src/engines/lammps-VU/hbond_analysis_overall.py b/reproducibility_project/mdmc_ethanol_subproject/src/engines/lammps-VU/hbond_analysis_overall.py index 605ad3db..eca9e76b 100644 --- a/reproducibility_project/mdmc_ethanol_subproject/src/engines/lammps-VU/hbond_analysis_overall.py +++ b/reproducibility_project/mdmc_ethanol_subproject/src/engines/lammps-VU/hbond_analysis_overall.py @@ -131,7 +131,7 @@ def main(): avg_r, avg_theta, avg_map_output, levels=levels, cmap=cmap ) plt.xlabel(r"$r$" + r" ($\mathrm{\AA}$)", fontsize=xlabelfs) - plt.ylabel("\u03B8 (degrees)", fontsize=ylabelfs) + plt.ylabel("\u03b8 (degrees)", fontsize=ylabelfs) plt.xlim([2.2, 3.5]) plt.ylim([125, 180]) cbar = plt.colorbar(cs) diff --git a/reproducibility_project/mdmc_ethanol_subproject/src/engines/lammps-VU/hbond_analysis_perjob.py b/reproducibility_project/mdmc_ethanol_subproject/src/engines/lammps-VU/hbond_analysis_perjob.py index 44df6ba6..2d58aae5 100644 --- a/reproducibility_project/mdmc_ethanol_subproject/src/engines/lammps-VU/hbond_analysis_perjob.py +++ b/reproducibility_project/mdmc_ethanol_subproject/src/engines/lammps-VU/hbond_analysis_perjob.py @@ -96,7 +96,7 @@ def hbond(job): cmap=cmap, ) plt.xlabel("r (nm)") - plt.ylabel("\u03B8 (degrees)") + plt.ylabel("\u03b8 (degrees)") plt.xlim([0.2, 0.4]) plt.ylim([140, 180]) plt.colorbar() diff --git a/reproducibility_project/mdmc_ethanol_subproject/src/engines/lammps-VU/hbond_elliptical.py b/reproducibility_project/mdmc_ethanol_subproject/src/engines/lammps-VU/hbond_elliptical.py index 8622aa78..b1e02d30 100644 --- a/reproducibility_project/mdmc_ethanol_subproject/src/engines/lammps-VU/hbond_elliptical.py +++ b/reproducibility_project/mdmc_ethanol_subproject/src/engines/lammps-VU/hbond_elliptical.py @@ -261,7 +261,7 @@ def calualateHBMap( >>> sel_oxygen_head = 'name O5' ; sel_hydrogen = 'name H1 or name H2' ; sel_oxygen_tail = 'name O5'; list_names_hydrogen = ["H1", "H2"] ; list_names_oxygen_head = ["O5"] ; list_names_oxygen_tail = ["O5"] >>> rdf_output, inter_output, map_output,hbond,hbond_time = calualateHBMap(traj, r_cutoff, nbins_r, nbins_a, skip_every_x_frames, sel_oxygen_head, sel_oxygen_tail, sel_hydrogen, list_names_hydrogen, list_names_oxygen_head, list_names_oxygen_tail) >>> #Plotting - >>> plt.figure() ; cmap = plt.get_cmap('jet') ; plt.figure(figsize=(5, 3)) ; plt.style.use('default'); levels = np.linspace(0,10,11) ; cs = plt.contourf(rdf_output[0], inter_output[0], map_output,levels = levels, cmap=cmap) ; plt.xlabel('r (nm)') ; plt.ylabel('\u03B8 (degrees)') ; plt.xlim([0.2, 0.4]) ; plt.ylim([140, 180]) ; plt.colorbar() + >>> plt.figure() ; cmap = plt.get_cmap('jet') ; plt.figure(figsize=(5, 3)) ; plt.style.use('default'); levels = np.linspace(0,10,11) ; cs = plt.contourf(rdf_output[0], inter_output[0], map_output,levels = levels, cmap=cmap) ; plt.xlabel('r (nm)') ; plt.ylabel('\u03b8 (degrees)') ; plt.xlim([0.2, 0.4]) ; plt.ylim([140, 180]) ; plt.colorbar() """ bond_diction, top = create_bond_dict( diff --git a/reproducibility_project/mdmc_ethanol_subproject/src/engines/mcccs/hbond_analysis_overall.py b/reproducibility_project/mdmc_ethanol_subproject/src/engines/mcccs/hbond_analysis_overall.py index c7acf7be..562d3090 100644 --- a/reproducibility_project/mdmc_ethanol_subproject/src/engines/mcccs/hbond_analysis_overall.py +++ b/reproducibility_project/mdmc_ethanol_subproject/src/engines/mcccs/hbond_analysis_overall.py @@ -132,7 +132,7 @@ def main(): avg_r, avg_theta, avg_map_output, levels=levels, cmap=cmap ) plt.xlabel(r"$r$" + r" ($\mathrm{\AA}$)", fontsize=xlabelfs) - plt.ylabel("\u03B8 (degrees)", fontsize=ylabelfs) + plt.ylabel("\u03b8 (degrees)", fontsize=ylabelfs) plt.xlim([2.2, 3.5]) plt.ylim([125, 180]) cbar = plt.colorbar(cs) diff --git a/reproducibility_project/mdmc_ethanol_subproject/src/engines/mcccs/hbond_analysis_perjob.py b/reproducibility_project/mdmc_ethanol_subproject/src/engines/mcccs/hbond_analysis_perjob.py index f275e684..f4fec63d 100644 --- a/reproducibility_project/mdmc_ethanol_subproject/src/engines/mcccs/hbond_analysis_perjob.py +++ b/reproducibility_project/mdmc_ethanol_subproject/src/engines/mcccs/hbond_analysis_perjob.py @@ -100,7 +100,7 @@ def hbond(job): cmap=cmap, ) plt.xlabel("r (nm)") - plt.ylabel("\u03B8 (degrees)") + plt.ylabel("\u03b8 (degrees)") plt.xlim([0.2, 0.4]) plt.ylim([140, 180]) plt.colorbar() diff --git a/reproducibility_project/mdmc_ethanol_subproject/src/engines/mcccs/hbond_elliptical.py b/reproducibility_project/mdmc_ethanol_subproject/src/engines/mcccs/hbond_elliptical.py index 7246c8d8..152aeb3b 100644 --- a/reproducibility_project/mdmc_ethanol_subproject/src/engines/mcccs/hbond_elliptical.py +++ b/reproducibility_project/mdmc_ethanol_subproject/src/engines/mcccs/hbond_elliptical.py @@ -261,7 +261,7 @@ def calualateHBMap( >>> sel_oxygen_head = 'name O5' ; sel_hydrogen = 'name H1 or name H2' ; sel_oxygen_tail = 'name O5'; list_names_hydrogen = ["H1", "H2"] ; list_names_oxygen_head = ["O5"] ; list_names_oxygen_tail = ["O5"] >>> rdf_output, inter_output, map_output,hbond,hbond_time = calualateHBMap(traj, r_cutoff, nbins_r, nbins_a, skip_every_x_frames, sel_oxygen_head, sel_oxygen_tail, sel_hydrogen, list_names_hydrogen, list_names_oxygen_head, list_names_oxygen_tail) >>> #Plotting - >>> plt.figure() ; cmap = plt.get_cmap('jet') ; plt.figure(figsize=(5, 3)) ; plt.style.use('default'); levels = np.linspace(0,10,11) ; cs = plt.contourf(rdf_output[0], inter_output[0], map_output,levels = levels, cmap=cmap) ; plt.xlabel('r (nm)') ; plt.ylabel('\u03B8 (degrees)') ; plt.xlim([0.2, 0.4]) ; plt.ylim([140, 180]) ; plt.colorbar() + >>> plt.figure() ; cmap = plt.get_cmap('jet') ; plt.figure(figsize=(5, 3)) ; plt.style.use('default'); levels = np.linspace(0,10,11) ; cs = plt.contourf(rdf_output[0], inter_output[0], map_output,levels = levels, cmap=cmap) ; plt.xlabel('r (nm)') ; plt.ylabel('\u03b8 (degrees)') ; plt.xlim([0.2, 0.4]) ; plt.ylim([140, 180]) ; plt.colorbar() """ bond_diction, top = create_bond_dict(