nmrpack

NMRPack

NMRPack is is a collection of installers and tools based on Spack which helps with installing Biological NMR Software on unix like platforms (MacOS in the future Linux and Windows WSL).

Packages that are currently supported include

NMRPipe
SMILE
ARIA2 (including GUI components)
Xplor-NIH
TALOS
MARS
Pales (32 bit only)
CNS (@1.21 including ARIA patches)

Installing NMRPack

NOTE

This is an early version of NMRPack and it is still rough round the edges

Download the installer file
if need be make it executable
```
chmod u+x  Downloads/installer.sh
```
run it
```
Downloads/installer.sh
```
If you are happy with the changes the installer wants to make answer y and wait for the installation (this is currently can be quite slow, you may want to do it overnight)
Install something
```
 spack install nmrpipe
```

Check NMRPipe runs

 spack load nmpipe
 nmrPipe

should give

 ** NMRPipe System Version 10.9 Rev 2020.219.15.07 64-bit **

Installing software

To list installable software from nmrpack type

spack list -d nmrpack

if you don’t include the -d nmrpack it will list all the other installable software provided by spack

To install software type

spack install <PACKAGE-NAME>

where <PACKAGE-NAME> can be something like nmrpipe or xplor

To use a package after installing it you need to load it

   spack load <PACKAGE-NAME>

where <PACKAGE-NAME> can be something like xplor or mars

this process needs to be repeated each time you use the software, but you can add it to you .cshsrc or .bash_profile or .zshenv file so it happpend at login

to unload a package

   spack unload <PACKAGE-NAME>

where <PACKAGE-NAME> can be something like cns

to uninstall a package
```
 spack uninstall <PACKAGE-NAME>
```

where <PACKAGE-NAME> can be something like pales

to see what versions and variants of a piece of software are available
```
 spack info <PACKAGE-NAME>
```

where <PACKAGE-NAME> can be something like nmrpipe or xplor

To install a specific version of a piece of software

spack install xplor@3.1

to install xplor version 3.1

To install a particular variant of a piece of software

spack install nmrpipe +dyn

this would install nmrpipe with the dyn package included (note if you have nmrpipe already installed this will be a separate installation, see loading a specific version of variant below)

Loading a specific version of variant of an installed package

To load a specific variant or version of a software package you need to name the version or variant

bash spack load xplor@3.1 specifically loads xplor version 3.1 if you have it installed

bash spack load nmrpipe +dync specifically loads nmrpipe with support for the dyn package

Information for specific packages

Some packages need extra information to install them because they live on password protected sites (this process will hopefully improve in future versions). This includes ARIA2, CNS and xplor-nih. For these packages you need to register and get a username and password. Then fill in your username and password in the file login_data_template.yml, replacing <YOUR-USERNAME> and <YOUR-PASSWORD> with the usernames and passwords sent to you and save its as login_data.yaml (for example) somewhere convenient and easy to find. You should end up with something like the following [not real usernames and passwords!].

aria:
  user_name: varioustoxins
  password: wibble1

cns:
  user_name: varioustoxins
  password: wobble2

xplor:
  user_name: varioustoxins
  password: toodlypip3

then when installing xplor, cns or aria add the extra parameter ~configuration=login_data.yaml~ to the command

so for xplor you would use

   spack install xplor configuration=login_data.yaml

be aware that the CNS password runs out every week on saturday pm!

Help Wanted!

If you would like to help improve nmrpack contact the author (all help welcome) or make a clone of the repo, imporve it and make a pull request!