ChemApp for Python with Anaconda

Windows

To complete this procedure, you will require Administrator privileges on your computer. To install Anaconda, Python and ChemApp for Python on a Windows computer, follow these steps:

Install Anaconda.

Once you have the installer file, named something like Anaconda3-2021.11-Windows-x86_64.exe, you can simply double-click on it to start the installation, and follow the prompts to complete it.

Note: The Anaconda installation uses C:\Users\user_name\Anaconda3 as installation destination by default. If the user_name contains spaces, e.g. C:\Users\John Doe\Anaconda3 it causes problems when using Anaconda. It is therefore recommended that Anaconda is installed directly onto a drive at, for example, C:\Anaconda3, D:\Anaconda3. This ensures that the path contains no spaces.

Also, both advanced options must be selected on the final installation prompt, as shown in the figure below. This is very important, since the conda commands in the terminal will not work otherwise.
Install development environment.
1. Install PyCharm.
  
  Once you have the installer file, named something like pycharm-community-2021.3.1.exe, you can simply double-click to start the installation, and follow the prompts to complete it.
  
  Note: It is important to select the 64 bit installer, and select .py when asked about “create associations”, seen in the figure below.
2. Install VSCode.
  
  Once you have the installer file, named something like VSCodeUserSetup-x64-1.64.2.exe, you can simply double-click to start the installation, and follow the prompts to complete it.
Create a conda environment.

Open the Windows command prompt by pressing Windows-R (hold down the Windows key and press R), typing cmd, and pressing Enter. Now type the following on the command prompt and press Enter:
```
conda create --name my-chemapp-env python=3.12.7
```
When prompted to install default packages, type yes and press Enter. You can choose your own name instead of my-chemapp-env. The Python version number must correspond to the Python version number in your ChemApp for Python distribution package’s file name, e.g. chemapp831.2.0-win-chemapp8.3.1-python3.12.7.tar.gz. In this example you need to use Python 3.12.7 with the distribution package.

Great! Now you have a Python environment in which you can use ChemApp for Python. Keep the Windows command prompt open for the next steps.
Activate the conda environment.

Now you need to activate your new conda environment so that you can work inside it. Type the following in the command prompt and press Enter:
```
activate my-chemapp-env
```
Now you are ready to install ChemApp for Python!
Install ChemApp for Python.

In the command prompt, change into the directory that contains the ChemApp for Python distribution package. Let’s assume it is located in D:\temp. Type the following, ending each line by pressing Enter. You can ignore the lines that start with REM. These are just comments that explain what the commands do.
```
REM Change current drive to 'D:'.
D:

REM This changes the current directory to 'D:\temp'.
cd D:\temp

REM install chemapp.
pip install chemapp831.2.0-win-chemapp8.3.1-python3.12.7.tar.gz
```
The name of the .tar.gz file must correspond to your distribution package file name.

Confirm successful installation in the conda environment.

To confirm that ChemApp for Python is now available in the conda environment, type the following in the command prompt and press Enter:

conda list

This should return a list of installed packages, with chemapp as one of them, with the version number corresponding with the version number of your ChemApp for Python distribution file, as follows:

# packages in environment at C:\Users\user\Anaconda3\envs\my-chemapp-env:
#
certifi                   2018.4.16                py36_0
chemapp                 831.2.0                     <pip>
pip                       10.0.1                   py36_0
pymongo                   3.7.0                     <pip>
python                    3.12.7               h09676a0_15
setuptools                39.2.0                   py36_0
vc                        14                   h0510ff6_3
vs2015_runtime            14.0.25123                    3
wheel                     0.31.1                   py36_0
wincertstore              0.2              py36h7fe50ca_0

Linux

To complete this procedure, you will require root privileges on your computer. To install Anaconda, PyCharm and ChemApp for Python on a Linux computer, follow these steps:

Install Anaconda.

Once you have the installer file, named something like Anaconda3-5.2.0-Linux-x86_64.sh, you need to change file permissions to allow execution. Open a console, and change into the directory where the installer file is located (in our case ~/Downloads).
```
cd ~/Downloads  # change directory
chmod +x Anaconda3-5.2.0-Linux-x86_64.sh  # allow execution
./Anaconda3-5.2.0-Linux-x86_64.sh  # install anaconda
```
Complete the installation by answering the questions posed by the installer. You should be able to safely accept the default values.
Install PyCharm.

Once you have the installer file, named something like pycharm-community-2021.3.1.tar.gz, you can simply extract it into your home directory (~). For further instructions, please refer to the Install-Linux-tar.txt file in the root of the directory into which you extracted the installer.
Create conda environment.

Type the following in the console:
```
conda create --name my-chemapp-env python=3.12.7
```
You can choose your own name instead of my-chemapp-env. The Python version number must correspond to the Python version number in your ChemApp for Python distribution package’s file name, e.g. chemapp8.3.1-linux-chemapp8.3.1-python3.12.7.tar.gz. In this example you need to use Python 3.12.7 with the distribution package.

Great! Now you have a Python environment in which you can use ChemApp for Python. Keep the Linux command prompt open for the next steps.
Activate the conda environment.

Now you need to activate your new conda environment so that you can work inside it. Type the following on the command prompt and press Enter:
```
source activate my-chemapp-env
```
Now you are inside your new conda environment, ready to install ChemApp for Python!
Install the libgfortran3 library.

ChemApp is dependent on this library on Linux machines. Use the following command:
```
sudo apt install libgfortran3
```
Install ChemApp for Python.

In the command prompt, change into the directory that contains the ChemApp for Python distribution package. Let’s assume it is located in ~/Downloads. Type the following, ending each line by pressing Enter:
```
# change directory
cd ~/Downloads

# install chemapp
pip install chemapp831.2.0-linux-chemapp8.3.1-python3.12.7.tar.gz
```
The name of the .tar.gz file must correspond to your distribution package file name.

Confirm successful installation in the conda environment.

To confirm that ChemApp for Python is now available in the conda environment, type the following in the command prompt and press Enter:

conda list

This should return a list of installed packages, with chemapp as one of them, with the version number corresponding with the version number of your ChemApp for Python distribution file, as follows:

# packages in environment at C:\Users\user\Anaconda3\envs\my-chemapp-env:
#
certifi                   2018.4.16                py36_0
chemapp                 831.2.0                     <pip>
pip                       10.0.1                   py36_0
pymongo                   3.7.0                     <pip>
python                    3.12.7               h09676a0_15
setuptools                39.2.0                   py36_0
vc                        14                   h0510ff6_3
vs2015_runtime            14.0.25123                    3
wheel                     0.31.1                   py36_0
wincertstore              0.2              py36h7fe50ca_0