|
43 | 43 | scripts that analyze only a part, e.g. a slab, of the |
44 | 44 | system, but still include anisotropic analyses, e.g. |
45 | 45 | spatially discretized analyses). Note that all |
46 | | - lig_change_at_pos_change* scripts and all msd_layer* |
47 | | - scripts are excluded. The msd_layer* scripts are |
48 | | - excluded, because msd_layer_serial.py (and |
49 | | - msd_layer_parallel.py) must first be fixed for |
50 | | - simulations with periodic boundary conditions in the |
51 | | - discretized direction (see MDTools Issue |
52 | | - `#98 <https://github.com/andthum/mdtools/issues/98>`_). |
| 46 | + lig_change_at_pos_change* scripts are excluded. |
53 | 47 | :2: All scripts analyzing a slab in xy plane. |
54 | 48 |
|
55 | 49 | :3: discrete-z_Li and discrete-z_Li_state_lifetime_discrete. |
@@ -614,8 +608,8 @@ def _submit(sbatch_opts, job_script): |
614 | 608 | " 1 = All scripts analyzing the bulk system (i.e. exclude scripts" |
615 | 609 | " that analyze only a part, e.g. a slab, of the system, but still" |
616 | 610 | " include anisotropic analyses, e.g. spatially discretized" |
617 | | - " analyses). Note that all lig_change_at_pos_change* scripts and" |
618 | | - " all msd_layer* are excluded." |
| 611 | + " analyses). Note that all lig_change_at_pos_change* scripts are" |
| 612 | + " excluded." |
619 | 613 | " 2 = All scripts analyzing a slab in xy plane." |
620 | 614 | "" |
621 | 615 | " 3 = discrete-z_Li and discrete-z_Li_state_lifetime_discrete." |
@@ -1421,12 +1415,8 @@ def _submit(sbatch_opts, job_script): |
1421 | 1415 | "axial_hex_dist" in batch_script |
1422 | 1416 | or "contact_hist_slab-z" in batch_script |
1423 | 1417 | or "discrete-hex" in batch_script |
1424 | | - or "msd_layer" in batch_script |
1425 | 1418 | ): |
1426 | 1419 | # Only bulk scripts. |
1427 | | - # msd_layer_serial.py (and msd_layer_parallel.py) must |
1428 | | - # first be fixed for simulations with periodic boundary |
1429 | | - # conditions in the discretized direction. |
1430 | 1420 | continue |
1431 | 1421 | if batch_script in ( |
1432 | 1422 | "create_mda_universe", |
|
0 commit comments