Summary of the results for the oxygen atom (O) using CFOUR

[JaafarMehrez]

In this pull request, two folders (AE, FC) corresponding to "All Electron" and "Frozen Core" calcualtions were created under the (NR) folder. Within each of the created folders, a new folder "CFOR-CFOUR" was created which contains the output file of the calculations, the .txt files were named based on the basis set used for the calculation. As an example "aCV5Z-EMSL_CCSDpT.txt" corresponds to all electron calculation using aCV5Z-EMSL basis set within CCSD(T) level of theory.

[ndattani]

Thanks @JaafarMehrez. Why did you make three separate commits instead of just one?

[JaafarMehrez]

@ndattani. I thought that this way would make the commits more detailed and add clarity.

[ndattani]

@JaafarMehrez please remove .DS_Store. I ask everyone to use Git from a terminal, rather than from a Mac folder.

[JaafarMehrez]

@ndattani I have cleaned up the config files like .DS_Store. That file was accidentally pushed to the repository, this happened long time ago, at that time I forgot to add the .DS_Store file to the .gitignore

[ndattani]

@JaafarMehrez please just name the files table.pdf and table.typ, since they're already in a folder called O+.

[JaafarMehrez]

@ndattani I have changed the names of the files to be table.typ in each folder.

[ndattani]

I mentioned in Discord that the basis sets that you used need to be labeled with CV rather than just V.

[JaafarMehrez]

@ndattani The lables used for the basis sets has been changed to include CV rather than just V.

[ndattani]

@JaafarMehrez It looks like this pull request can be approved and merged into the main branch once the comments that I made today are addressed!

[ndattani]

Hi @JaafarMehrez, on 25 February 2025 (5 months ago), I wrote that this pull request can be approved once the comments were addressed. Were they all addressed? I see that there's a couple commits that were made 4 months ago that were titled "Addressed comments on PR" but there hasn't been any direct communication indicating that each of the comments have been addressed (this may have been okay if they were done on 26 February 2025, but 5 months or 1 month later it's hard for me to assess the status of the pull request the way I would if the commits were made sooner after the comments were made).

[JaafarMehrez]

Hi @ndattani, all the comments are addressed, I have cleaned up the config files like .DS_Store, actually all I am doing is from the terminal, but because I config my termianl to always show hidden files, that file was accidentally pushed to the repo, this happened long time ago, at that time I forgot to add the .DS_Store file to the .gitignore

For the other two comments, I have changed the names of the files to be table.typ in each folder. I have also updated the lables of the basis sets to include CV.

[ndattani]

Hi @JaafarMehrez, please address each comment individually on the comment thread itself. because otherwise it's harder to keep track of things. There's also a button for me to click that looks like this:
, which I would not click until the comment is addressed. Many repositories, for example the #OpenMolcas one on GitLab, do not even allow the pull request to be approved without all conversations being "resolved" in that type of way.