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zorkzou / Molden2AIM

Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
MIT License
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RECOMMENDATION: optionally, put the hostname and full path to the input MOLDEN file in the 'Title' tag of the output file #10

Open srk opened 3 years ago

srk commented 3 years ago

I believe it would be useful to put the hostname and full path to the input MOLDEN file in the 'Title' tag of the output file. This would help with data provenance checking. According to the spec, the Title tag in WFX files can spread across multiple lines, so there is room to insert lines containing:

ANy modern Fortran should have INTRINSICs for these.

Putting this info behind # (comment) markers risks losing this metadata when processed by other tools.

zorkzou commented 3 years ago

Dear Steven,

Thank you for your valuable suggestions! I have made some modifications. Please download the latest version and check title=1 in m2a.ini.

Best regards, Wenli

On 6/1/21, Steven Robert Kirk @.***> wrote:

I believe it would be useful to put the hostname and full path to the input MOLDEN file in the 'Title' tag of the output file. This would help with data provenance checking.

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srk commented 3 years ago

That seems to work just fine - many thanks! Could all the other information previously included in the Title appear there as well? Maybe the hostname could be the first item on the conventional title line. My version of Todd Keith's AIMStudio only seems to show the first line of the new augmented Title, even though the spec for the WFX file format says that multi-line Title data is allowed - I will push him about fixing this.

srk commented 3 years ago

A note relating to Windows: the environment variable COMPUTERNAME seems to work for the host name on Win 8.1 and 10 (That's all the versions of Windows I have).

zorkzou commented 3 years ago

Dear Steven,

I made some modifications. Please check whether they meet your requirements.

Best regards, Wenli

On 6/4/21, Steven Robert Kirk @.***> wrote:

A note relating to Windows: the environment variable COMPUTERNAME seems to work for the host name on Win 8.1 and 10 (That's all the versions of Windows I have).

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