New Slurm Job Scripts densmap-z_*.sh to Run the MDTools Script densmap.py
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Create a Slurm job script that runs the MDTools script `scripts/structure/densmap.py` for lithium ions.
Create a Slurm job script that runs the MDTools script `scripts/structure/densmap.py` for nitrogen atoms of TFSI anions.
Create a Slurm job script that runs the MDTools script `scripts/structure/densmap.py` for oxygen atoms of TFSI anions.
Create a Slurm job script that runs the MDTools script `scripts/structure/densmap.py` for ether oxygens.
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enhancement
Create a Slurm job script that runs the MDTools script `scripts/structure/densmap.py` for the center of mass of TFSI anions.
Create a Slurm job script that runs the MDTools script `scripts/structure/densmap.py` for nitrogen atoms of PEO chains.
…ap-z` and `rdf_slab-z`
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So far, the Python submit script did not submit the Slurm job script
from the same directory as the Python submit script but from the
`${PATH}` variable.
Now, absolute paths are used to submit the Slurm job scripts that lie
within the same directory as the Python submit script.
So far, the Python submit script did not submit the Slurm job script
from the same directory as the Python submit script but from the
`${PATH}` variable.
Now, absolute paths are used to submit the Slurm job scripts that lie
within the same directory as the Python submit script.
andthum
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feat/analysis/lintf2-ether/mdt/densmap-z
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New Slurm Job Scripts
densmap-z_*.shto Run the MDTools Scriptdensmap.pyType of Change
Proposed Changes
densmap-z_Li.sh,densmap-z_NBT.sh,densmap-z_OBT.sh,densmap-z_OE.sh,densmap-z_NTf2.sh,densmap-z_ether.shthat run the MDTools scriptscripts/structure/densmap.pyfor different compounds..cleanup_gmx_analyses.sh: Create compound sub-directories fordensmap-z_*.shandrdf_slab-z_*.shanalyses.submit_gmx_analyses_lintf2_ether.pyandsubmit_mdt_analyses_lintf2_ether.py: Use absolute path to Slurm job scripts.lig_change_at_pos_change_blocks_*.sh: Increase Memory LimitPR Checklist