Multiwfn forum / Is there a testsuite that can validate the build?

Re: Is there a testsuite that can validate the build?

dummy@example.com (sobereva) — Wed, 21 Jun 2023 05:44:53 +0000

yurivict wrote:

Hi Tian,
The source tarball has no file with the name CH3CONH2.fch
I found this file in the GitHub project https://github.com/stecue/gMultiwfn but this project is outdated, it is not at version 3.8

Yuri

Dear Yuri,

You can find example files in binary package of Multiwfn.

Re: Is there a testsuite that can validate the build?

dummy@example.com (yurivict) — Tue, 20 Jun 2023 21:22:28 +0000

Hi Tian,

The source tarball has no file with the name CH3CONH2.fch
I found this file in the GitHub project https://github.com/stecue/gMultiwfn but this project is outdated, it is not at version 3.8

Yuri

Re: Is there a testsuite that can validate the build?

dummy@example.com (sobereva) — Tue, 20 Jun 2023 20:20:54 +0000

Currently there is no test set to comprehensively test various functions of Multiwfn. You may perform some simple calculations, such as using main function 5 to calculate grid data of Laplacian of electron density for "examples\CH3CONH2.fch", and compare "Summing up all value and multiply differential element" printed after calculation with that obtained by official windows or Linux version.

Is there a testsuite that can validate the build?

dummy@example.com (yurivict) — Tue, 20 Jun 2023 16:38:50 +0000

I've updated the FreeBSD port for Multiwfn: https://cgit.freebsd.org/ports/tree/science/multiwfn to 3.8

However, it isn't clear how to quickly verify that built binaries actually work.

Is there a test suite that can be run with a single command that can validate main features in built binaries?

For example, they typically add "check" or "test" target to Makefile that does this.