#Set whichever conda you are using in next line
export PATH="/opt/software/anaconda/bin:$PATH"
conda activate poltype
export g09root=/opt/g09gh/gaussian
source $g09root/g09/bsd/g09.profile
export GAUSS_SCRDIR=/scratch/your_username/
export GDMADIR=/opt/gdma/gdma-2.2.11/bin/
export PATH=/opt/gdma/gdma-2.2.11/bin/:$PATH
export PSI_SCRATCH=/scratch/your_username/
export PATH=/home/liuchw/Softwares/tinkers/Tinker-latest/source/:$PATH
# you may add alias for submitting - replace path_to_poltype
#alias run_poltype="nohup python path_to_poltype/poltype.py &"
The paths in the rest of the installation doc aren't specific to the Ren lab, but the ones in this bashrc are.
It may be a good idea to have a less specific template for outside users, or even different installation sections.
We have Tinker, gdma, etc already and don't need to install them. We should be able to figure that out, but I don't think too much clarity is a bad thing. I added a line about gdma for Ren lab users, but it may be better to just have the separate sections.
Maybe something like this for the separate bashrc examples:
poltype.bashrc example for most users:
#!/usr/bin/bash
Python
Set whichever conda you are using in next line
export PATH="path_to_conda/bin:$PATH"
Poltype
conda activate poltype
you may add alias for submitting - replace path_to_poltype
alias run_poltype="nohup python path_to_poltype/poltype.py &"
Current example:
The paths in the rest of the installation doc aren't specific to the Ren lab, but the ones in this bashrc are. It may be a good idea to have a less specific template for outside users, or even different installation sections. We have Tinker, gdma, etc already and don't need to install them. We should be able to figure that out, but I don't think too much clarity is a bad thing. I added a line about gdma for Ren lab users, but it may be better to just have the separate sections.
Maybe something like this for the separate bashrc examples:
Python
Set whichever conda you are using in next line
export PATH="path_to_conda/bin:$PATH"
Poltype
conda activate poltype
you may add alias for submitting - replace path_to_poltype
alias run_poltype="nohup python path_to_poltype/poltype.py &"
Gaussian, GDMA and scratch
replace paths with your own
export g09root=path_to_g09/gaussian source $g09root/g09/path_to_g09_profile/g09.profile export GAUSS_SCRDIR=/scratch/$USER export GDMADIR=/path_to_gdma/bin export PATH=$GDMADIR:$PATH export PSI_SCRATCH=/scratch/$USER
Tinker
export PATH=path_to_tinker/source/:$PATH
!/usr/bin/bash
Python
Set whichever conda you are using in next line
export PATH="path_to_conda/bin:$PATH"
if using lab conda, uncomment line below
export PATH="/opt/software/anaconda/bin:$PATH"
Poltype
conda activate poltype
you may add alias for submitting - replace path_to_poltype
alias run_poltype="nohup python path_to_poltype/poltype.py &"
Gaussian, GDMA and scratch
export g09root=/opt/g09gh/gaussian source $g09root/g09/bsd/g09.profile export GAUSS_SCRDIR=/scratch/$USER export GDMADIR=/opt/gdma/gdma-2.3.3/bin export PATH=$GDMADIR:$PATH export PSI_SCRATCH=/scratch/$USER
Tinker
export PATH=/home/liuchw/Softwares/tinkers/Tinker-latest/source/:$PATH
for AMOEBA+ params
export PATH=/home/liuchw/Documents/Github.leucinw/Tinker/source:$PATH