How to Install and FAQ

What “floating licence” and different software editions mean in relation to Quantemol software: 

  1. General: “Floating” term is used to describe the situation that if you decide to move the software from one PC to another there is no extra charge for it. However, the licence key might be locked to your hardware, please let us know if you want to make the change. We may need to issue you a new licence key and delete the old one. 
  2. QVT specific: If you install the Standard Edition of QVT software on a cluster then the software can be accessed from a centralized home directory on any node of the cluster.  Please note that the calculations will be run on the node you are using at the moment only.
  3. QVT specific: If you want to utilise different cores of the nodes on your computer network, i.e. distribute calculations across your network and run them in parallel, you need to purchase Network edition of QVT. Please check with us if your network is configured correctly for the QVT network capabilities beforehand.
  4. QEC specific: currently MPI is utilised only in QEC software, as underlying UKRmol+ uses MPI. As a result, you can benefit from faster running codes, however, a dynamic compilation of UKRMol+ code on your system will be required. We can assist in this process and provide a manual for the compilation. Otherwise, we provide a static compilation of UKRmol+, which might work slower for some large calculations. At this point, the speed difference is not significant for most calculations. 

Q-VT

OS: Windows and Linux (Linux preferred, NE edition and the most recent version of HPEM are not available on Windows) 

Recommended  RAM: 8 GB 

  1. After your purchase is validated, we will send you a download link for the Q-VT software package along with the necessary credentials for the download and your software licence.
  2. After downloading, extract the archive on the computer/cluster you want to run Q-VT in a location of your choice.
  3. The unpacked folder (QuantemolVT) contains a quantemol-vt binary (quantemol-vt.exe on Windows). To start Q-VT simply double-click it or start it from a terminal. For the first start, we recommend starting it from a terminal, so that eventual error messages are displayed and we can help you getting Q-VT to run on your system. Should problems occur, please contact support@quantemol.com
  4. During your first start, you will need to enter your username and licence key and accept our standard licence agreement. These will be checked online.
  5. Should you experience trouble connecting to our servers or have requested an offline version (for example for air-gapped computers), you can request an offline key at www.quantemol.com/offline using your username. This offline key stays valid for 4 weeks, after which you will need to obtain a new one.
  6. In a final step, you will be asked to create/choose a workspace directory. Here, the HPEM binaries, resource files such as species and reaction databases, and your results will be stored.
  7. You are then ready to go and start your plasma simulations. We recommend you run one of the examples first to make sure the set up was successful.

For Q-VT with HPEM

  • If you have purchased Q-VT with HPEM, we will provide the HPEM binary. It does require to set some parameters, such as the maximum mesh size or the maximum number of species/reactions. Please tell us the expected values in advance, so we can directly provide a fitting HPEM binary.
  • Should a change in the HPEM parameters be needed, please contact support@quantemol.com. We can then provide a new distribution with the changed parameters. You will still be able to use the old distribution, should you need different HPEM binaries for different simulations.

For Q-VT without HPEM

  • If you have purchased Q-VT without HPEM, you will need to copy a compiled HPEM binary into the “bin” folder of your workspace directory. It must be named “hpem” (“hpem.exe” on Windows)
  • The other auxiliary binaries are provided. However, if needed, you can overwrite them with your own versions. Make sure the names are the same.

Information about Windows version:

  • The Windows version does not support any network capabilities, so only the Standard Edition is available.
  • The FORTRAN compilers on Windows have fewer options. This means the HPEM can only be compiled on Windows with some restrictions with regards to available functionalities and parameter settings such as the maximum mesh size. Please consult with us on support@quantemol.com, if your desired settings can be compiled on Windows.

QEC

OS: Linux only 

Recommended RAM: 32 GB (the software will work on a PC with smaller RAM but some large calculations may take longer or not work. Contact us if you have any problems and we will help you identify the issue). 

Molpro: compatible with version releases from 2012 and after. Using an earlier release version of Molpro is not recommended.

  1. After your purchase is validated, we will send you a download link for the QEC software package along with the necessary credentials for the download and your software licence.
  2. After downloading, extract the archive on the computer/cluster you want to run QEC in a location of your choice.
  3. Please note, that you might need to install an additional package using the command: sudo apt-get install libxcb-xinerama.
  4. The unpacked archive contains a quantemol-EC binary. Note, that this cannot be started by clicking on it; it must be started from a terminal. Should problems during the software start occur, please contact support@quantemol.com.
  5. During your first start, you will need to enter your username and licence key and accept our standard licence agreement. These will be checked online.
  6. Should you experience trouble connecting to our servers or have requested an offline version (for example for air-gapped computers), you can request an offline key at www.quantemol.com/offline using your username. This offline key stays valid for 2 weeks, after which you will need to obtain a new one.
  7. Next, you will be asked to create/choose a workspace directory. Here, you will find examples and the bibliography in BibTex Format. Your own simulation results will also be saved here.
  8. Finally, you will need to set up Molpro. Please select the folder, your Molpro binary is located in. You can also choose to continue without Molpro, but this will seriously restrict QEC’s functionality (see notes below). Should you obtain Molpro at a later stage, you can then set the directory via the Settings menu of the interface.
  9. Alternatively, you can also add Molpro to your PATH system variable. QEC will detect this and skip over the Molpro setup. 
  10. You are then ready to go and start your cross-section calculations. We recommend that you run one of the examples from the examples library first to make sure the set up was successful 

QEC without Molpro

Apart from Molpro being necessary for most of the automated functionalities of QEC such as the symmetry detection, the latest version of the R-Matrix codes require Molpro output files as input. In order to use QEC for your cross-section calculations without Molpro, you will need to obtain these files from another source. The Quantemol team can sell you a Molpro licence in a bundled package with QEC, as we are an official business partner with the Molpro team. Feel free to contact us on support@quantemol.com if you have any questions.