From andrius.merkys at gmail.com Mon Oct 21 16:44:02 2024 From: andrius.merkys at gmail.com (Andrius Merkys) Date: Mon, 21 Oct 2024 16:44:02 +0300 Subject: [Cod-bugs] Filtering structures with/without disorder In-Reply-To: <956DDB2A-5D5A-4CD4-906C-DD3C79AD691A@chimieparistech.psl.eu> References: <956DDB2A-5D5A-4CD4-906C-DD3C79AD691A@chimieparistech.psl.eu> Message-ID: <3abf0a68-8d52-4d62-8d55-5211b77693b6@gmail.com> Hi Fran?ois-Xavier, On 2024-10-18 21:38, Fx COUDERT wrote: > In my research, I am currently working on identifying bonding characteristics and topology of inorganic materials, through a topology identification code developed in my group (https://progs.coudert.name/topology). I would like to apply this to the COD database, or rather, to begin with, to a well-defined subset which would be: > > - inorganic structures > - with no disorder > > I have been wondering: in the COD display page for individual structures, you have a flag for ?is the structure disordered?. So presumably, you store this information somewhere. However, I cannot find a way to query for that, either through the API or even the web interface. > > Would you be able to help me with this? Do you know how this could be achieved? I am available to discuss this project more if you are interested, of course. Yes, disorder flag is stored in the COD's SQL database. It is probably easiest to access it via queries to COD's SQL database [1][2]. Disordered entries are marked with string "has disorder" in 'flags' column of 'data' SQL table. REST API [3] and COD's OPTIMADE implementation does not expose this flag yet. Hope this helps, Andrius [1] https://wiki.crystallography.net/howtoquerycod/ [2] https://wiki.crystallography.net/cod_mysql_schema/ [3] https://wiki.crystallography.net/RESTful_API/ -- Andrius Merkys Vilnius University Institute of Biotechnology, Saul?tekio al. 7 LT-10257 Vilnius, Lithuania -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. From ISHII.Masashi at nims.go.jp Tue Oct 22 08:56:06 2024 From: ISHII.Masashi at nims.go.jp (ISHII Masashi) Date: Tue, 22 Oct 2024 05:56:06 +0000 Subject: [Cod-bugs] Request for a link to COD Message-ID: Dear Sir or Madam My name is Ishii from the National Institute for Materials Science in Japan. In the Japanese XAFS Society, I am working on making XAFS databases from around the world findable. https://ixdb.jxafs.org/ We have contacted you to add a link to COD from this portal and to relate X-ray absorption spectroscopy spectral data to crystal structures. I believe there will be no problem because the license for your database is CC0, but I would like to inform you just in case. I hope that this will lead to good collaboration and the further development of both fields. Please accept our request and if you have any problems with the above site, please contact me. Best regards, Masashi Ishii *** ORCID: https://orcid.org/0000-0003-0357-2832 Dr. Masashi Ishii Materials Modeling Group, Center for Basic Research on Materials National Institute for Materials Science (NIMS) 1-2-1 Sengen, Tsukuba, Ibaraki, 305-0047 Japan -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. From ron.hildebrandt at physik.uni-leipzig.de Fri Oct 25 15:34:30 2024 From: ron.hildebrandt at physik.uni-leipzig.de (Ron Hildebrandt) Date: Fri, 25 Oct 2024 14:34:30 +0200 Subject: [Cod-bugs] No account verification mail Message-ID: Hello, my name is Ron hildebrandt and I tried to create an account for the ROD. I used my private mail as reference for the account (rohn1992 at gmx.de). Checked Spam folder etc - but I cant find a Mail to activate my account? Is something wrong on my side or does this just take time? Bests, Ron Hildebrandt -- M. Sc. Ron Hildebrandt Universit?t Leipzig Felix-Bloch-Institut f?r Festk?rperphysik Halbleiterphysik Linn?str. 5 04103 Leipzig Room 497a phone: +49 (0)341 97 32 615 e-mail: ron.hildebrandt at uni-leipzig.de -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. From andrius.merkys at gmail.com Fri Oct 25 15:54:32 2024 From: andrius.merkys at gmail.com (Andrius Merkys) Date: Fri, 25 Oct 2024 15:54:32 +0300 Subject: [Cod-bugs] No account verification mail In-Reply-To: References: Message-ID: <0fb15670-65f2-409c-abfb-90a807a8b57d@gmail.com> Hi Ron, On 2024-10-25 15:34, Ron Hildebrandt wrote: > my name is Ron hildebrandt and I tried to create an account for the ROD. > I used my private mail as reference for the account (rohn1992 at gmx.de). > Checked Spam folder etc - but I cant find a Mail to activate my account? > Is something wrong on my side or does this just take time? It seems that activation emails are not sent at the moment due to the problems on our side. Please use the following link to activate your account: https://solsa.crystallography.net/rod/check_user.php?activationstr=f54e3782d8fbece1cda65e4dfb85c3a4 Please let us know whether you manage to activate your account with it. Best wishes, Andrius -- Andrius Merkys Vilnius University Institute of Biotechnology, Saul?tekio al. 7 LT-10257 Vilnius, Lithuania -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean.