23
$\begingroup$

It would be appreciated if you could explain one of the tools below (or another tool not listed), in the format used here (for example):

One software description per answer please.

  • PyCDT
  • PyDEF
  • pylada
  • pymatgen (the parts for point defect calculations)
$\endgroup$
7
  • 3
    $\begingroup$ If you post on twitter and tag @StackMatter we can re-tweet for you. Also if you tag the authors of pycdt, PyDEF, pylada and pymatgen, it will help. It worked for this question: mattermodeling.stackexchange.com/questions/1926/…. As you see that the main developer of the software answered, and then someone also got their grad student to answer, both of them were not users of this site before, and both of them interacted with this tweet: twitter.com/StackMatter/status/1291159713636405249 $\endgroup$ Aug 7, 2020 at 18:12
  • $\begingroup$ Hi Franksays, this is one of our longest-lasting unanswered questions, and one of our most upvoted ones too. I would like to try to help get it answered. Have you posted it on Twitter with the @StackMatter tag? We will try to spread it so that it is seen by more people. Is it difficult to access Twitter from Hangzhou? I have been to ZJU and managed to browse most websites okay. $\endgroup$ Nov 9, 2020 at 20:05
  • $\begingroup$ The first comment should have posted to this link: mattermodeling.stackexchange.com/q/1926/5 ! Sorry for that mistake. $\endgroup$ Nov 9, 2020 at 21:04
  • $\begingroup$ Just a note that the functionality in PyCDT and pymatgen include the same developers and are complementary (PyCDT uses pymatgen). I know many people using it with success but I do not personally so can't comment further. $\endgroup$ Mar 16, 2021 at 1:03
  • 1
    $\begingroup$ @MattHorton As this is now our highest voted unanswered question and one of our longest standing unanswered questions, do you think you might be able to ask those people you know that have been using those programs with success, if they might have some insight that they could share in an answer to this question? No answer has to 100% cover all grounds on a question with this much complexity anyway. $\endgroup$ Apr 29, 2021 at 2:57

0