Install
1) For Window (win64 version of MolAICal):
Firstly, decompress the downloaded MolAICal file. Secondly, if MolAICal is placed on E: disk, change into the directory path of MolAICal in DOS or Powershell by below commands (Users should modify them according to the actual path of MolAICal):
#> e:
#> cd E:\test\log\MolAICal-win64
At last, input the below command and press Enter Key for installation:
#> install.bat
It should be like the below terminal:
MolAICal is a command-line tool. Users can use the absolute path of MolAICal on DOS or Powershell of Windows. To test MolAICal running, for example: if MolAICal is placed on the E: disk, then users can run the blow example command (Users should modify it according to the actual path of molaical.exe):
#> E:\test\log\MolAICal-win64\molaical.exe
Press Enter Key, it should show similar message as follows:
Until now, install and test are complete.
2) For Linux (linux64 version of MolAICal):
Install steps are in Linux terminal console as follows:
1) tar -xzvf MolAICal-linux64-xxx.tar.gz
Notice: Please replace the corrected characters in MolAICal-linux64-xxx.tar.gz according to your downloaded MolAICal.
2) cd MolAICal-linux64-xxx
3) chmod +x install.sh
4) ./install.sh
Note: installing MolAICal on a Linux system requires starting (or removing and starting) a container and image, which is relatively time-consuming—please be patient. If the user wishes to install MolAICal in the background or has a limited terminal session time, they can use the command:
./install.sh >& log &
to perform a background installation.
At last, users can run the blow example command in Linux terminal console (Users should modify it according to the actual path of molaical.exe):
#> /home/fly/bai/MolAICal-linux64/molaical.exe
Press Enter Key, it should show similar message as follows:
Until now, installation and testing are complete.
To use MolAICal expediently, users can set system path of MolAICal. So the command molaical.exe can be used without given path.
Notice: MolAICal only provides Windows and Linux 64-bit versions. Users should not change the name or path of MolAICal after install is complete in Linux System. If users change the name or path of MolAICal, please re-install MolAICal again.
Since the Linux version of MolAICal launches a persistent container that runs continuously, users can remove, uninstall or stop this container of MolAICal using the following commands:
#> molaical.exe -eset sys rm molaical
#> molaical.exe -eset sys rmi molaical:v9
Possible install issues (option):
If MolAICal images and containers have already been loaded previously, MolAICal will first remove these images and containers. If similar errors occur as below:
rm: cannot remove '630b0b26-296e-3f17-a1b7-e4effdf77bba/ROOT/usr/bin': Directory not empty
the following command can be executed to forcefully remove the container:
1) Enter P1 mode:
usage: molaical.exe -eset sys setup --execmode=P1 containerIDNAME
e.g.,
#> molaical.exe -eset sys setup --execmode=P1 molaical
or
#> molaical.exe -eset sys setup --execmode=P1 30754628-67fe-3109-bfd3-00a830163ee5
And then:
#> cd ~/.udocker/containers/
#> rm -rf <container folder>
Useful website Links:
MolAICal is designed based on OpenJDK. We collect the websites for downloading OpenJDK:
1. https://openjdk.java.net/
2. https://adoptopenjdk.net/
3. https://www.azul.com/downloads/zulu-community/
4. https://github.com/ojdkbuild/ojdkbuild
5. https://github.com/openjdk/jdk