From owner-chemistry@ccl.net Wed Dec 20 04:35:01 2023 From: "Carles Bo cbo/a\iciq.cat" To: CCL Subject: CCL: Updating software links at ASDN.NET Message-Id: <-55070-231220035300-20433-2LiMi1fhhE2HPs4XHSHdww]|[server.ccl.net> X-Original-From: Carles Bo Content-Language: en-GB Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Wed, 20 Dec 2023 08:52:38 +0000 MIME-Version: 1.0 Sent to CCL by: Carles Bo [cbo=iciq.cat] Hi, May be you could add ioChem-BD (www.iochem-bd.org) to the Databases & Tools section. Greetings ! Carles > El 19 des. 2023, a les 18:53, Anatoli Korkin korkin_+_nanoandgiga.com va escriure: > >  > Sent to CCL by: "Anatoli Korkin" [korkin(_)nanoandgiga.com] > Hello CCLers, > > I am finally planning to update software links at ASDN.NET: > > https://asdn.net/asdn/links/software.php > > Your suggestions for adding new links, correcting/removing outdated links and > other advice will be highly appreciate. > > Best regards, > Anatoli Korkin> > From owner-chemistry@ccl.net Wed Dec 20 07:23:00 2023 From: "Herbert Fruchtl herbert.fruchtl---st-andrews.ac.uk" To: CCL Subject: CCL: Updating software links at ASDN.NET Message-Id: <-55071-231220064939-12155-lYYe+nkar0CQanm3h32qew[-]server.ccl.net> X-Original-From: Herbert Fruchtl Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Wed, 20 Dec 2023 11:49:17 +0000 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl]*[st-andrews.ac.uk] Dear Anatoli, After a quick peek at your (extremely useful!) list: A visualisation program you may want to add is gdis. It's getting a bit long in the tooth, but has a few features I wouldn't want to miss, like dragging atoms or molecules across the screen and placing them where you want with the mouse. https://github.com/arohl/gdis CASTEP is now free or academic use worldwide, not just in the UK. Typo in Wien2k Accelrys is now Biovia Some of the links don't work. Hope this helps, Herbert On 19/12/2023 16:31, Anatoli Korkin korkin_+_nanoandgiga.com wrote: > > Sent to CCL by: "Anatoli Korkin" [korkin(_)nanoandgiga.com] > Hello CCLers, > > I am finally planning to update software links at ASDN.NET: > > https://asdn.net/asdn/links/software.php > > Your suggestions for adding new links, correcting/removing outdated links and > other advice will be highly appreciate. > > Best regards, > Anatoli Korkin> > -- Herbert Fruchtl (he/him) Senior Scientific Computing Officer / HPC Administrator School of Chemistry, IT Services University of St Andrews -- The University of St Andrews is a charity registered in Scotland: No SC013532 From owner-chemistry@ccl.net Wed Dec 20 12:21:00 2023 From: "Marcel Swart marcel.swart-$-gmail.com" To: CCL Subject: CCL: Updating software links at ASDN.NET Message-Id: <-55072-231220081339-4435-ZYwdPWFzwvkbQzmorZcQOA : server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary="Apple-Mail=_6262A7C2-6EF9-41E7-BC72-960EC80EA8D0" Date: Wed, 20 Dec 2023 14:13:17 +0100 Mime-Version: 1.0 (Mac OS X Mail 16.0 \(3774.300.61.1.2\)) Sent to CCL by: Marcel Swart [marcel.swart:gmail.com] --Apple-Mail=_6262A7C2-6EF9-41E7-BC72-960EC80EA8D0 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 ADF is now called AMS, and I=E2=80=99m missing Psi4 = (https://psicode.org/), pyscf (https://pyscf.org/) and FHI-Aims = (https://fhi-aims.org). Probably I=E2=80=99m also forgetting some other new developments. MS > On 20 Dec 2023, at 12:49, Herbert Fruchtl = herbert.fruchtl---st-andrews.ac.uk wrote: >=20 >=20 > Sent to CCL by: Herbert Fruchtl [herbert.fruchtl]*[st-andrews.ac.uk] > Dear Anatoli, >=20 > After a quick peek at your (extremely useful!) list: >=20 > A visualisation program you may want to add is gdis. It's getting a = bit long in the tooth, but has a few features I wouldn't want to miss, = like dragging atoms or molecules across the screen and placing them = where you want with the mouse. https://github.com/arohl/gdis >=20 > CASTEP is now free or academic use worldwide, not just in the UK. >=20 > Typo in Wien2k >=20 > Accelrys is now Biovia >=20 > Some of the links don't work. >=20 > Hope this helps, >=20 > Herbert >=20 > On 19/12/2023 16:31, Anatoli Korkin korkin_+_nanoandgiga.com wrote: >> Sent to CCL by: "Anatoli Korkin" [korkin(_)nanoandgiga.com] >> Hello CCLers, >> I am finally planning to update software links at ASDN.NET: >> https://asdn.net/asdn/links/software.php >> Your suggestions for adding new links, correcting/removing outdated = links and >> other advice will be highly appreciate. >> Best regards, >> Anatoli Korkin> >=20 > --=20 > Herbert Fruchtl (he/him) > Senior Scientific Computing Officer / HPC Administrator > School of Chemistry, IT Services > University of St Andrews > --=20 > The University of St Andrews is a charity registered in Scotland: > No SC013532 >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20=>=20>=20Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 Marcel Swart ICREA Professor at University of Girona IQCC (Univ. Girona) Campus Montilivi (Ci=C3=A8ncies) c/ M.A. Capmany, 69 17003 Girona, Spain www.marcelswart.eu marcel.swart+/-gmail.com Disclaimer: I completely understand if you don't have time to work on this until = normal business hours. I won't be expecting an immediate response. --Apple-Mail=_6262A7C2-6EF9-41E7-BC72-960EC80EA8D0 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 ADF is now = called AMS, and I=E2=80=99m missing Psi4 (https://psicode.org/), pyscf (https://pyscf.org/) and FHI-Aims = (https://fhi-aims.org).
Probably I=E2=80=99m also forgetting some = other new developments.

MS

On 20 Dec 2023, at 12:49, Herbert Fruchtl = herbert.fruchtl---st-andrews.ac.uk <owner-chemistry+/-ccl.net> = wrote:


Sent = to CCL by: Herbert Fruchtl [herbert.fruchtl]*[st-andrews.ac.uk]
Dear = Anatoli,

After a quick peek at your (extremely useful!) = list:

A visualisation program you may want to add is gdis. It's = getting a bit long in the tooth, but has a few features I wouldn't want = to miss, like dragging atoms or molecules across the screen and placing = them where you want with the mouse. = https://github.com/arohl/gdis

CASTEP is now free or academic use = worldwide, not just in the UK.

Typo in Wien2k

Accelrys is = now Biovia

Some of the links don't work.

Hope this = helps,

 Herbert

On 19/12/2023 16:31, Anatoli Korkin = korkin_+_nanoandgiga.com wrote:
Sent to CCL = by: "Anatoli  Korkin" [korkin(_)nanoandgiga.com]
Hello = CCLers,
I am finally planning to update software links at = ASDN.NET:
https://asdn.net/asdn/links/software.php
Your = suggestions for adding new links, correcting/removing outdated links = and
other advice will be highly appreciate.
Best = regards,
Anatoli Korkin>

--
Herbert = Fruchtl (he/him)
Senior Scientific Computing Officer / HPC = Administrator
School of Chemistry, IT Services
University of St = Andrews
--
The University of St Andrews is a charity registered = in Scotland:
No SC013532



-=3D This is automatically = added to each message by the mailing script =3D-
To recover the email = address of the author of the message, please change
the strange = characters on the top line to the +/- sign. You can also
look up the = X-Original-From: line in the mail header.

E-mail to subscribers: = CHEMISTRY+/-ccl.net or use:
=     http://www.ccl.net/cgi-bin/ccl/send_ccl_message =     http://www.ccl.net/cgi-bin/ccl/send_ccl_message
Before posting, check wait time at: = http://www.ccl.net

Search = Messages: http://www.ccl.net/chemistry/searchccl/index.shtml

If = your mail bounces from CCL with 5.7.1 error, check:
=     http://www.ccl.net/spammers.txt

RTFI: = http://www.ccl.net/chemistry/aboutccl/instructions/




Marcel Swart
ICREA Professor at = University of Girona

IQCC (Univ. Girona)
Campus Montilivi (Ci=C3=A8ncies)
c/ M.A. = Capmany, 69
17003 Girona, Spain

www.marcelswart.eu
marcel.swart+/-gmail.com

Disclaimer:
I completely understand if you don't have time to work on this until normal business hours. I won't be expecting an immediate response.

= --Apple-Mail=_6262A7C2-6EF9-41E7-BC72-960EC80EA8D0--