Differences
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| Both sides previous revision Previous revision Next revision | Previous revision | ||
| installation_guide [2025/11/21 09:58] – remove tuning may | installation_guide [2026/04/01 06:00] (current) – [Installation of a full version] doll | ||
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| - | When your licence is valid for one specific computer only (e.g. licences of type node8, node32, and especially if you hold a trial licence), then it is necessary to determine and enter the sysid on your account page. Only after that, a valid token may be downloaded. This works on Linux or Mac. On Windows, a sysid cannot be determined, and thus the Molpro binary for Windows can only be used with a group (or site or service) licence. | + | When your licence is valid for one specific computer only (e.g. licences of type node16, node32, and especially if you hold a trial licence), then it is necessary to determine and enter the sysid on your account page. Only after that, a valid token may be downloaded. This works on Linux or Mac. On Windows, a sysid cannot be determined, and thus the Molpro binary for Windows can only be used with a group (or site or service) licence. Problematic are also tools such as |
| + | WSL (Windows Subsystem for Linux) because the sysid may change after every reboot. | ||
| Other configuration options may also be specified in the molpro script file found in the bin directory of the install. | Other configuration options may also be specified in the molpro script file found in the bin directory of the install. | ||
| - | ==== Detailed installation of the trial version ==== | + | ==== Detailed installation of the free trial version ==== |
| - | If you hold a trial licence, then this corresponds to the installation of pre-built binaries as just described | + | If you hold a free trial licence, then this corresponds to the installation of pre-built binaries as just described |
| ([[installation_guide# | ([[installation_guide# | ||
| , for one specific | , for one specific | ||
| Line 57: | Line 58: | ||
| **Please give your username for accessing molpro** (enter the account name of your account)\\ | **Please give your username for accessing molpro** (enter the account name of your account)\\ | ||
| **Please give your password for accessing molpro** (enter the password of your account)\\ | **Please give your password for accessing molpro** (enter the password of your account)\\ | ||
| - | When things have worked well, you should get a message: | + | When things have worked well, you should get a message: |
| You may now try to run molpro: | You may now try to run molpro: | ||
| ==== Installation of a full version ==== | ==== Installation of a full version ==== | ||
| - | licences for single machines: the steps are the same as when installing the trial version | + | licences for single machines: the steps are the same as when installing the free trial version |
| - | group, site, service licences: it is not necessary to determine a sysid. The other steps are similar as when installing the trial version. | + | group, site, service licences: it is not necessary to determine a sysid. The other steps are similar as when installing the free trial version. |
| File permissions should be set in such a way that the code is only made available to users which are covered by the licence. | File permissions should be set in such a way that the code is only made available to users which are covered by the licence. | ||
| Line 110: | Line 111: | ||
| brew info open-mpi | egrep ' | brew info open-mpi | egrep ' | ||
| - | brew install doxygen eigen gcc lapack python3 mpich cmake coreutils wget | + | brew install doxygen eigen gcc lapack python3 mpich cmake coreutils wget make |
| brew link mpich | brew link mpich | ||
| + | export PATH=${HOMEBREW_PREFIX}/ | ||
| GA_VERSION=5.9.2 | GA_VERSION=5.9.2 | ||