From d703fb0f3169608805b561ce09ae53ff10c117d0 Mon Sep 17 00:00:00 2001
From: Daniel Hollas <daniel.hollas@bristol.ac.uk>
Date: Mon, 6 Jan 2025 13:08:58 +0100
Subject: [PATCH] Rename r.abin to run.abin.sh (#191)

- remove some SGE-specific parameters
---
 utils/{r.abin => run.abin.sh}                 |  8 +-------
 utils/{r.terabin => run.terachem_mpi_abin.sh} | 11 +----------
 utils/{r.tcpbabin => run.terachem_pb_abin.sh} | 13 ++-----------
 3 files changed, 4 insertions(+), 28 deletions(-)
 rename utils/{r.abin => run.abin.sh} (96%)
 rename utils/{r.terabin => run.terachem_mpi_abin.sh} (96%)
 rename utils/{r.tcpbabin => run.terachem_pb_abin.sh} (92%)

diff --git a/utils/r.abin b/utils/run.abin.sh
similarity index 96%
rename from utils/r.abin
rename to utils/run.abin.sh
index e642dfaf..c0539e47 100755
--- a/utils/r.abin
+++ b/utils/run.abin.sh
@@ -9,14 +9,8 @@
 
 set -euo pipefail
 
-# Example SGE params for PHOTOX clusters
+# SGE params for PHOTOX clusters
 #$ -cwd -notify
-#$ -q aq -pe shm 1
-
-# Example SLURM parameters
-#SBATCH --mem=1000
-#SBATCH --nodes=1
-#SBATCH --ntasks-per-node=1
 
 ### SETUP ###
 JOBNAME=ABIN_${JOB_ID}_$$
diff --git a/utils/r.terabin b/utils/run.terachem_mpi_abin.sh
similarity index 96%
rename from utils/r.terabin
rename to utils/run.terachem_mpi_abin.sh
index b1a14b11..b297120f 100755
--- a/utils/r.terabin
+++ b/utils/run.terachem_mpi_abin.sh
@@ -4,17 +4,8 @@
 
 set -euo pipefail
 
-# Sample SGE Params on PHOTOX clusters
+# SGE Params on PHOTOX clusters
 #$ -V -cwd -notify
-#$ -l num_gpu=1
-#$ -pe shm 1 -q nq-gpu
-
-# Sample SLURM parameters
-#SBATCH --mem=10000
-#SBATCH --nodes=1
-#SBATCH --ntasks-per-node=1
-#SBATCH --cpus-per-task=1
-#SBATCH --gres=gpu:1
 
 # ABIN SETUP 
 ABIN_OUT=abin.out
diff --git a/utils/r.tcpbabin b/utils/run.terachem_pb_abin.sh
similarity index 92%
rename from utils/r.tcpbabin
rename to utils/run.terachem_pb_abin.sh
index dd0ea113..d6837f51 100755
--- a/utils/r.tcpbabin
+++ b/utils/run.terachem_pb_abin.sh
@@ -1,20 +1,11 @@
 #!/bin/bash
 # This is a sample script for launching an ABIN simulation
-# in cluster environments using TCPB TeraChem interface.
+# in cluster environments using Protocol Buffers (PB) TeraChem interface.
 
 set -uo pipefail
 
-# Sample SGE Params on PHOTOX clusters
+# SGE Params on PHOTOX clusters
 #$ -V -cwd -notify
-#$ -l num_gpu=1
-#$ -pe shm 1 -q nq-gpu
-
-# Sample SLURM parameters
-#SBATCH --mem=10000
-#SBATCH --nodes=1
-#SBATCH --ntasks-per-node=1
-#SBATCH --cpus-per-task=1
-#SBATCH --gres=gpu:1
 
 # ABIN SETUP 
 ABIN_OUT=abin.out