wirawan0/WP-hpc-tools
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24 Commits

Author SHA1 Message Date
Wirawan Purwanto
0331ea6ed3 * Committed: Original user-invocable "qe-<VERSION>" from Wahab. 
Signatures:
    # -rwxr-xr-x 1 wpurwant users 520 2020-03-10 14:39:05 qe-6.3
    # -rwxr-xr-x 1 wpurwant users 514 2020-03-10 14:29:54 qe-6.4
    # -rwxr-xr-x 1 wpurwant users 531 2020-03-10 14:28:29 qe-6.4-intel
    # bda38c3efc9bb0f83db351924e06da43  qe-6.3
    # 2b2e9ec9c641dd60206776a5a80c75a3  qe-6.4
    # 083455403fa47897c4d6e7ce6d591f9a  qe-6.4-intel
    # 8d29ad9caa756b55747e58a06c39aa59576a896b  qe-6.3
    # 1443cdb47e4340be1106d4e80ba3dc47717d9ca1  qe-6.4
    # 1bf39ffc828cdc784658ea510fbda0602d34e237  qe-6.4-intel
 2021-01-28 09:54:38 -05:00
Wirawan Purwanto
e9597af157 * Minor typographical improvements. 2021-01-28 09:43:50 -05:00
Wirawan Purwanto
9429ad3697 * Added capability to parse & create scratch dirs. 2020-12-09 17:37:06 -05:00
Wirawan Purwanto
7dc03821a8 * g09slurm initial update: correctly parse nprocshared / nproc in link0 
command in a case-insensitive manner.
 2020-12-09 13:35:21 -05:00
Min Dong
19eacfbf54 * Committed: Original user-invocable "g09slurm" from Wahab 
and the "g09.slurm" backend script.

  Signatures:
    # -rwxr-xr-x 1 wpurwant users  394 2020-09-10 01:06:20 g09.slurm
    # -rwxr-xr-x 1 wpurwant users 1120 2019-09-16 15:24:20 g09slurm
    # 387f828b04454678b23b05af61e4f334  g09.slurm
    # 9ee4bfcfad766165a81239cb13d7ef30  g09slurm
    # e0dbc8b24aeecbbecf7255a3e3f84dc3fc3a422f  g09.slurm
    # d5a33e554766c41f17f6839242c5c7f4d60e7fe4  g09slurm

  g09.slurm is originally located at
  /cm/shared/apps/gaussian/g09revD.01/script/g09/script/g09.slurm
 2020-12-09 13:32:14 -05:00
Wirawan Purwanto
d384d0320d * Added explicitly headless option (--headless). 
* Increased wait time to 5 minutes.
 2020-01-17 13:58:59 -05:00
Wirawan Purwanto
db2ca075ed * Must re-add SLURM if it is not loaded. 2019-04-25 17:35:34 -04:00
Wirawan Purwanto
a65338a8bf * Added "wgo" (what's going on) to check the status of processes 
on login node. Currently supposed to be used for Turing only.
 2019-04-25 17:34:23 -04:00
Wirawan Purwanto
1387997010 * Prints an error message and quit in case Jupyter 
did not start after 2 minutes.
 2019-03-27 13:49:19 -04:00
Wirawan Purwanto
ba6c9f53ed * Added accommodation for Anaconda as well as site-provided python. 
* Added support for fully headless mode (connect via local browser).
* Added some safeguards against job failing to start due to executable
  not found, etc.
 2019-03-27 13:28:33 -04:00
Wirawan Purwanto
1c8a5da492 * Imported launch_jupyter from Turing. 
Originally furnished by Min Dong, 2019-03-01 14:30 EST.
 2019-03-27 11:25:32 -04:00
Wirawan Purwanto
94e0aa9490 * jupyter-anaconda2: A script that will start Jupyter notebook process 
for Anaconda2 distribution.

  Note: for now it is a script that has to be submitted in the compute
  node. I will upgrade this to become a self-submitting script eventually.
 2018-07-20 09:19:59 -04:00
Wirawan Purwanto
95034685ff * interact: Tool to allocate an interactive session on a regular 
compute node under SLURM.
 2018-06-01 12:50:56 -04:00
Wirawan Purwanto
dbce662c5a * interact-gpu: Tool to allocate an interactive session on a GPU 
compute node under SLURM.
 2018-06-01 12:49:31 -04:00
Wirawan Purwanto
82ea3bc689 * Archived: SGE version of pwscf-5.3 script. 2017-05-24 14:37:32 -04:00
Wirawan Purwanto
9c82c4d465 * Update bash module support: with recent changes on Turing, 
'module' seems to be supported out of the box for bash.
  If 'module' environment is detected, we skip the initiation step.
 2017-05-24 14:28:24 -04:00
Wirawan Purwanto
68c0e70d4d * Added "regular" runsas which runs with more limited memory. 2016-11-10 12:48:43 -05:00
Wirawan Purwanto
27b8ccd6ae * Added runsas-himem from earlier consultation this year. 2016-11-10 12:45:29 -05:00
Wirawan Purwanto
df6facce86 * pwscf: Ad-hoc fix for Turing after 2016 upgrade. 
We force using the old (TCL) module system since the new module
  system (LMOD) always executes itself whenever a bash batch script
  is executed on Turing right now.
 2016-11-07 11:57:34 -05:00
Wirawan Purwanto
879927f16e * Added python workbench hpl_timing, for estimating/analyzing HPL timing. 2016-09-20 17:46:19 -04:00
Wirawan Purwanto
d6d71364de * Imported initial tools for extracting HPL benchmark results. 2016-09-20 17:44:39 -04:00
Wirawan Purwanto
79e5b77df2 * bash-module-env.sh: Update was required due to incomplete pre-existing 
MODULEPATH in some of Turing's compute nodes.
 2016-08-23 13:55:51 -04:00
Wirawan Purwanto
6f0880c547 * bash-module-env.sh: an effort to facilitate bash support for batch 
scripts.

  Last modified date of this script: 2016-06-23.
 2016-08-23 13:45:21 -04:00
Wirawan Purwanto
8ae0841ca6 * pwscf: Initial version of self-submitting script to launch pwscf 
calculation (version 5.3).
 2016-07-08 23:33:51 -04:00