Differences

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--- gmolpro_graphical_user_interface [2023/03/08 10:46] – note on Mac version doll
+++ gmolpro_graphical_user_interface [2024/02/08 13:16] (current) – version 2.3.0 doll
@@ Line 19: / Line 19: @@
-gmolpro (present release: version 2.1.0) is bundled with Molpro version 2022.2.3 . 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.
 It requires
-  - a macOS (12.X i.e. Monterey or later) or Linux (Ubuntu 18.04 or later, Debian 10 or later, Fedora  34 or later, or openSUSE 15.3 or later; other Linux versions **//may//** work) workstation
+  - 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 )
 ^ gmolpro release versus ^ recommended Molpro version ^
+| 2.3.0  |   bundled with 2024.1.0 |
+| 2.2.0  |   bundled with 2023.2.0 |
 | 2.1.0  |   bundled with 2022.2.3 |
 | 2.0.0  |   bundled with 2022.2.2 |
@@ Line 33: / Line 35: @@
 | 1.1    |   2021.1 |
-Hint: on openSUSE15.4, ''export LIBGL_ALWAYS_SOFTWARE=1'' 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 =====
@@ Line 151: / Line 154: @@
 **''%% 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":
@@ Line 172: / Line 176: @@
 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.
+==== • Running several instances of gmolpro at the same time (Mac) ====
+To run several instances of gmolpro at the same time on Mac, open a terminal and type in the terminal:
+''/Applications/gmolpro.app/Contents/MacOS/gmolpro &''
+for each instance required.
 ==== • For developers: Using a different Molpro version ====