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gmolpro_graphical_user_interface [2024/08/07 10:42] – explanation about retina screen dollgmolpro_graphical_user_interface [2024/12/06 19:38] (current) – external edit 127.0.0.1
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-gmolpro (present release: version 2.4.0) is bundled with Molpro version 2024.1.0 . By calling "gmolpro", this bundled version is used. Note that on macOS, gmolpro starts without visiting shell initialisation scripts if you start it by clicking on the icon in the Mac Dock.+gmolpro (present release: version 2.6.0) is bundled with Molpro version 2024.3.0 . By calling "gmolpro", this bundled version is used. Note that on macOS, gmolpro starts without visiting shell initialisation scripts if you start it by clicking on the icon in the Mac Dock.
  
 It requires It requires
-  - a macOS (12.X i.e. Monterey or later) or Linux (Ubuntu 18.04 or later, Debian 10 or later, Fedora  38 or later, or openSUSE 15.5 or later) workstation; other macOS or Linux versions **//may (and often will)//** work+  - a macOS (12.X i.e. Monterey or later) or Linux (Ubuntu 18.04 or later, Debian 11 or later, Fedora  40 or later, or openSUSE 15.5 or later) workstation; other macOS or Linux versions **//may (and often will)//** work
   - a licence token which is valid for molpro and gmolpro. It may be installed in '' $HOME/.molpro/token'' . Alternatively (useful for group licences) on Linux, it may be installed in '' /usr/share/gmolpro/molpro/lib/.token '' (if gmolpro is installed in the default place /usr/bin/gmolpro), and on Mac in '' /Applications/gmolpro.app/Contents/Resources/molpro/lib/.token '' (the gmolpro app should always be installed in the default place ''/Applications/gmolpro.app'' )   - a licence token which is valid for molpro and gmolpro. It may be installed in '' $HOME/.molpro/token'' . Alternatively (useful for group licences) on Linux, it may be installed in '' /usr/share/gmolpro/molpro/lib/.token '' (if gmolpro is installed in the default place /usr/bin/gmolpro), and on Mac in '' /Applications/gmolpro.app/Contents/Resources/molpro/lib/.token '' (the gmolpro app should always be installed in the default place ''/Applications/gmolpro.app'' )
  
  
-^ gmolpro release versus ^ recommended Molpro version ^+^ gmolpro release versus ... ^ ... recommended Molpro version ^ remarks ^ 
 +| 2.6.0  |   bundled with 2024.3.0 | 
 +| 2.5.0  |   bundled with 2024.2.0 |   linux version of Molpro2024.2.0 needs glibc >= 2.27 |
 | 2.4.0  |   bundled with 2024.1.0 | | 2.4.0  |   bundled with 2024.1.0 |
 | 2.3.0  |   bundled with 2024.1.0 | | 2.3.0  |   bundled with 2024.1.0 |
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 Now you can edit the input manually. You may then run the input from the GUI with the "Run" button, and visualise with the brown window. Now you can edit the input manually. You may then run the input from the GUI with the "Run" button, and visualise with the brown window.
  
-==== • Using the builder alone ====+==== • Using the builder alone: general hints ====
  
 Already the builder alone is very powerful. Besides building molecules, it contains a large database of pre-built molecules. Also, a force-field optimisation may be performed, the point group determined etc. Already the builder alone is very powerful. Besides building molecules, it contains a large database of pre-built molecules. Also, a force-field optimisation may be performed, the point group determined etc.
 The geometries in the builder are continuously saved to a file within the project. E.g. if the project is called mymolecule.molpro , then the xyz file of the molecule is stored in mymolecule.molpro/mymolecule.xyz . Obviously, this file may be copied to some other place, used by other programs etc. The geometries in the builder are continuously saved to a file within the project. E.g. if the project is called mymolecule.molpro , then the xyz file of the molecule is stored in mymolecule.molpro/mymolecule.xyz . Obviously, this file may be copied to some other place, used by other programs etc.
 +
 +==== • Using the builder alone: visualise an xyz file or a trajectory (set of xyz files) ====
 +
 +To visualise an xyz file, start gmolpro, and open a new project. Then do ''Geometry/Import to builder window ...'' and select the xyz file to be visualised.
 +
 +This allows also to visualise a trajectory. The trajectory must be a set of xyz files appended to each other.
  
 ==== • Running several instances of gmolpro at the same time (Mac) ==== ==== • Running several instances of gmolpro at the same time (Mac) ====