/modules - Dépôt - DockOnSurf - Forge du Centre Blaise Pascal

dockonsurf / modules @ a63e902e

Nom	Taille
add_adsorbate_euler+dissociation.py	9,76 ko
ase_Fe1_Fe2.py	2,09 ko
calculate_rmsd	27,71 ko
clustering.py	962 octet
fe_change.sh	596 octet
generation_conformeres.py	4,49 ko
launch_cp2k_molecule_seule.sh	1,95 ko
launch_script+diss.sh	1,79 ko
mol_to_xyz.sh	960 octet
recenter_only.py	704 octet
recenter_periodicity.py	1,07 ko
script_add_adsorbate+diss.sh	2,76 ko
script_grandes_molecules+diss.sh	13,28 ko

#	Date	Auteur	Commentaire
a63e902e	27/11/2019 15:00	Carles Marti	Corrected a typo in the comments
459ffbcd	17/10/2019 16:43	Marti Aliod Carles	Now it is possible to call dockonsurf.sh script with options. These include: Usage: dockonsurf [OPTION]=PATTERN -h, --help display this help text and exit. -q=NUM, --max-qw=NUM allows a maximum of NUM jobs on 'qw' status. -a, --only-ads carry out only adsorption part. -i, --only-isolated carry out only isolated molecules part. -r, --only-refinement carry out only refinement of adsorbed structure.
f43a1b4c	15/10/2019 11:58	Marti Aliod Carles	The check for running jobs has changed from checking the job name to checking the job num id.
d3aa7749	09/10/2019 15:14	Marti Aliod Carles	fe_change.sh now expects a surface xyz file ended with a carriage return character
86112fec	02/10/2019 16:50	Marti Aliod Carles	Initial files

Formats disponibles : Atom