lintf2_ether_ana_postproc - v0.6.0

What's Changed

New features

• New script plot_diff_coeff_salt_per_chain.py to plot the center-of-mass self-diffusion coefficients of Li, TFSI and PEO as function of the number of lithium ions per PEO chain by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/70
• plot_lig_change_at_pos_change_blocks_*.py: Set a common upper limit for the y axis of the plot of the number of valid barrier transitions by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/71
• plot_hex_bin_lifetimes_conc_dependence.py: Additionally, plot characteristics of the residence time distribution by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/72
• plot_displvar_layer_vs_time.py and plot_displvar_cross_section_xyz_at_const_time.py: Additionally, plot the true MSD by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/73
• plot_displvar_cross_section_at_const_time_*.py: Implement common y axis limits by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/75
• New script plot_volume_per_salt_conc_dependence.py to plot the time-averaged total volume of the system divided by the total number of salt formula units as function of the inverse salt concentration by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/80
• plot_contact_hist_*.py: Additionally, plot the average denticity of lithium-ligand complexes and the denticity distribution by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/90

Bug fixes

• plot_renewal_event_num_*.py: Fix a type casting bug in the calculation of the number of renewal events per reference compound in bulk simulations by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/83
• plot_free-energy_trans_rate_*_cluster.py: Add missing beta in the expression for the Boltzmann weight for calculating the transition rates from the barrier heights by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/87

Full Changelog: https://github.com/andthum/lintf2etherana_postproc/compare/v0.5.0...v0.6.0

- Python
Published by andthum over 1 year ago

lintf2_ether_ana_postproc - v0.5.0

Automatically generated release notes.

What's Changed

New features

• Create Scripts to Plot the Average Coordination Number as Function of the Distance to the Electrode by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/62
• Create Scripts to Plot the Number of Exchanged Li Ligands Upon Crossing of a Free-Energy Barrier by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/63
• Create Scripts to Plot the Number of Renewal Events per Layer by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/66
• Create Scripts to Plot MSDs that Dependent on the Initial Particle Position (msdlayer) by @andthum in https://github.com/andthum/lintf2etheranapostproc/pull/67

Full Changelog: https://github.com/andthum/lintf2etherana_postproc/compare/v0.4.0...v0.5.0

- Python
Published by andthum about 2 years ago

lintf2_ether_ana_postproc - v0.4.0

Automatically generated release notes.

What's Changed

New features

• Create Scripts to Plot RDFs by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/35
• New Contact Histogram Plot by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/36
• New Contact Histogram: Total Lithium-Oxygen Coordination by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/38
• Create Scripts to Evaluate the Influence of Different Allowed Intermittency Values on the Bin/Layer Residence Time by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/39
• Refactor Algorithm for Finding the Diffusive Regime and Plot Experimental Diffusion Coefficients by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/40
• Create Scripts to Plot Layer Residence Time Histograms by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/43
• Create Scripts to Plot Lifetime Autocorrelation Functions by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/42
• Create Scripts to Plot Transition Rates Calculated From Free-Energy Barriers by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/45
• New Scripts to Extract and Plot Renewal Times by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/46
• Create Scripts to Plot the MSD Between Two Renewal Events by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/48
• Create Scripts to Plot Polmyer Statistics (End-to-End Distance, Radius of Gyration and Persistence Length) by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/50
• Create Scripts to Plot Energy Terms From Gromacs .edr Files by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/51
• Create Scripts to Plot 2-Dimensional Density Maps by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/56
• Create Scripts to Plot Density and Free Energy Profiles Along Hexagonal Axes by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/59
• Create Scripts to Calculate and Plot the Residence Time of Lithium Ions on the Hexagonal Lattice Sites at the Negative Graphite Electrode by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/60 ### Dependency updates
• Update flake8 requirement from <7.0,>=6.0 to >=6.0,<8.0 by @dependabot in https://github.com/andthum/lintf2etherana_postproc/pull/52
• Update flake8-bugbear requirement from <24.0,>=23.0 to >=23.0,<25.0 by @dependabot in https://github.com/andthum/lintf2etherana_postproc/pull/57 ### Code refactoring
• plot_contact_hist_chain-length_dependence.py: Fix Legend Position by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/37
• Change Plot of Relaxation and Renewal Times by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/53
• Change Plot of Renewal MSDs by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/54
• Lifetime Autocorrelation Functions: Correct Terminology by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/55 ### Project maintenance
• Add Zenodo DOI to README by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/34
• Update VSCode Settings by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/49
• Prepare New Release (0.4.0) by @andthum in https://github.com/andthum/lintf2etherana_postproc/pull/61

Full Changelog: https://github.com/andthum/lintf2etherana_postproc/compare/v0.3.0...v0.4.0

- Python
Published by andthum about 2 years ago

lintf2_ether_ana_postproc - v0.3.0

Full Changelog: https://github.com/andthum/lintf2etherana_postproc/compare/v0.2.0...v0.3.0

- Python
Published by andthum over 2 years ago