Release v0.5.0 · andthum/hpc_submit_scripts

What's Changed

New Slurm job scripts densmap-z_Li.sh, densmap-z_NBT.sh, densmap-z_OBT.sh, densmap-z_OE.sh, densmap-z_NTf2.sh, densmap-z_ether.sh that run the MDTools script scripts/structure/densmap.py for different compounds by @andthum in #144
Slurm job scripts discrete-z_Li_back_jump_prob_discrete.sh, renewal_events_Li-ether_back_jump_prob_discrete.sh and renewal_events_Li-NTf2_back_jump_prob_discrete.sh: Use the new command-line option of the MDTools script back_jump_prob_discrete.py, --norm-out, to receive an output file with the normalization factors used to calculate the back-jump probabilities (see andthum/mdtools#201) by @andthum in #142

Python submit scripts submit_gmx_analyses_lintf2_ether.py and submit_mdt_analyses_lintf2_ether.py: Use absolute path to Slurm job scripts by @andthum in #144 and #145
Python submit scripts submit_gmx_analyses_lintf2_ether.py and submit_mdt_analyses_lintf2_ether.py: Fix the function _submit_discretized: Reset the submit command after each loop instead of appending it by @andthum in #143 and #145
Python submit script submit_mdt_analyses_lintf2_ether.py: Convert the box length that is read from the .gro file from nanometers to Angstrom by @andthum in #143

Slurm job scripts discrete-hex_*.sh: Increase time limit by @andthum in #149
Slurm job scripts analysis/lintf2_ether/mdt/lifetime_autocorr_Li-*.sh: Decrease time limit and increase memory limit by @andthum in #148 and #150
Bash script .cleanup_mdt_analyses.sh: Change how specific analyses are gathered/ordered into sub-directories. This affects axial_hex_dist, discrete-hex, contact_hist_at_pos_change and lig_change_at_pos_change* by @andthum in #147 and #153
Slurm job scripts lig_change_at_pos_change_blocks_*.sh: Increase memory limit by @andthum in #144

Full Changelog: v0.4.0...v0.5.0