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| gmolpro_graphical_user_interface [2023/10/12 08:14] – update to version 2.2.0 doll | gmolpro_graphical_user_interface [2024/02/08 13:16] (current) – version 2.3.0 doll |
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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 2.3.0) 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. |
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| 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 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 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 '' (if the gmolpro app is installed in the default place /Applications/gmolpro.app ) |
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| ^ gmolpro release versus ^ recommended Molpro version ^ | ^ gmolpro release versus ^ recommended Molpro version ^ |
| | | 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 %%''** |
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| | 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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