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gmolpro_graphical_user_interface [2023/10/12 08:14] – update to version 2.2.0 dollgmolpro_graphical_user_interface [2024/12/06 19:38] (current) – external edit 127.0.0.1
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-gmolpro (present release: version 2.2.0) is bundled with Molpro version 2022.3.0 . 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.+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  37 or later, or openSUSE 15.4 or later) workstation; other macOS or Linux versions **//may//** 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 '' , and on Mac in '' /Applications/gmolpro.app/Contents/Resources/molpro/lib/.token ''+  - 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 | 
 +| 2.3.0  |   bundled with 2024.1.0 |
 | 2.2.0  |   bundled with 2023.2.0 | | 2.2.0  |   bundled with 2023.2.0 |
 | 2.1.0  |   bundled with 2022.2.3 | | 2.1.0  |   bundled with 2022.2.3 |
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-Hint: on some platforms such as openSUSE15.5, ''export LIBGL_ALWAYS_SOFTWARE=1'' or ''export MESA_LOADER_DRIVER_OVERRIDE=i965'' may be necessary before starting gmolpro+Hint: older versions (2.2.0 and before) may need to set the variable LIBGL_ALWAYS_SOFTWARE to TRUE (e.g. in bash ''export LIBGL_ALWAYS_SOFTWARE=1'') on some platforms such as openSUSE15.5, before starting gmolpro (bug in the Mesa library)
 ===== Projects ===== ===== Projects =====
  
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 **''%% molpro --geometry --xml-output --xml-orbdump  my-molecule.inp %%''** **''%% molpro --geometry --xml-output --xml-orbdump  my-molecule.inp %%''**
  
 +Note that it needs at least one jobstep, e.g. "hf" though this jobstep will not be executed.
 Proceed as in "Visualise results from any Molpro calculation": Proceed as in "Visualise results from any Molpro calculation":
  
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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) ====
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 for each instance required. for each instance required.
 +
 +==== • Retina screens (Mac) ====
 +
 +If the molecule is not properly displayed, e.g. like this
 +{{:retina1.png?300|}} or like that:
 +{{:retina2.png?300|}}
 +
 +Please use the switch Display/Retina screen
 +
 +This switches between factor 1 and 2. If you need a more general factor, please edit the line in $HOME/.pqsmol/gmolpro.conf
 +where it says:
 +
 +retina_factor   1.000000
 +
 +and insert the factor needed.
 +
 +
 ==== • For developers: Using a different Molpro version ==== ==== • For developers: Using a different Molpro version ====