Joshua S Brown comments

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                                            Joshua S Brown

[csg] Create option for defining residue name/type and residue id/number

I would instead propose the following optional format for xml files: ``` ```

Where to put private header files

We could also adjust the header guards e.g. ``` define PRIVATE_VOTCA_XTP_BLACKBOX_H ```

Where to put private header files

It looks like placing them in src/lib is the typical convention.

can anybody help here how to install dkan on drupal please

I think this project might be dead, the last contributions seem to have been made in 2020, hopefully, someone will reach out and clarify.

terminate called after throwing an instance of 'std::out_of_range'

This was found to be a result of not using the correct download commands with the large tutorial files. Though a more useful error message would also be helpful.

terminate called after throwing an instance of 'std::out_of_range'

@yongx837 Are you still having problems with this?

terminate called after throwing an instance of 'std::invalid_argument' what(): stod

Interesting, can you send me the Gaussian input files?

terminate called after throwing an instance of 'std::invalid_argument' what(): stod

@khatiaxomiya So I have tried to reproduce the error with an Ethene molecule but am unable to with the arguments you provided. You might need to send me the full...

terminate called after throwing an instance of 'std::invalid_argument' what(): stod

@khatiaxomiya did you get this resolved?

terminate called after throwing an instance of 'std::invalid_argument' what(): stod

Hello Jalak, Can you send: 1. All the files that you are using when running calc_J 2. And the exact way you are calling calc_J on the command line Please...