From owner-chemistry@ccl.net Tue Jun 1 00:23:01 2021 From: "Yu Zhai yuzhai++mail.huiligroup.org" To: CCL Subject: CCL: I would like to convert some low level FORTRAN to run in Windows. Any suggestions? Message-Id: <-54356-210601002156-11396-HyxlUMr9GwztrU6OcNDEUQ(!)server.ccl.net> X-Original-From: Yu Zhai Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary="----GEV35CR05TT5E0QC5VHSSGXMFVMXYN" Date: Tue, 01 Jun 2021 12:21:39 +0800 MIME-Version: 1.0 Sent to CCL by: Yu Zhai [yuzhai]![mail.huiligroup.org] ------GEV35CR05TT5E0QC5VHSSGXMFVMXYN Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=UTF-8 Dear John, Hi! I believe that it would be helpful if you explain what is '= low level'=2E=C2=A0 If it is just some old fortran, I think any compiler fo= r Windows works without too much effort (maybe you need change some system = related codes)=2E=C2=A0 But if it means some codes using special tricks to = improve the performance, it would be difficult=2E Cheers, Yu =E2=81=A3Ge= t BlueMail for Android =E2=80=8B On 1 Jun 2021, 10:21, at 10:21, "John McK= elvey jmmckel^^gmail=2Ecom" wrote: >-- >John M= cKelvey >545 Legacy Pointe Dr >O'Fallon, MO 63376 >636-294-5203 >jmmckel++g= mail=2Ecom ------GEV35CR05TT5E0QC5VHSSGXMFVMXYN Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Dear John,
Hi!

I believe th= at it would be helpful if you explain what is 'low level'=2E=C2=A0 If it is= just some old fortran, I think any compiler for Windows works without too = much effort (maybe you need change some system related codes)=2E=C2=A0 But = if it means some codes using special tricks to improve the performance, it = would be difficult=2E

Cheers,
Yu


BlueMail for Android
On 1 Jun 2021, at 10:21, "John McKelvey jmmckel^^gmail=2Ecom" <owner-chemistry[#]ccl=2Enet> wrote:
--
John McKelvey
545 Legacy Pointe Dr
O'= Fallon, MO 63376
636-294-5203
jmmckel++gmail=2Ecom
<= /blockquote> ------GEV35CR05TT5E0QC5VHSSGXMFVMXYN-- From owner-chemistry@ccl.net Tue Jun 1 04:38:00 2021 From: "Herbert Fruchtl herbert.fruchtl%x%st-andrews.ac.uk" To: CCL Subject: CCL: I would like to convert some low level FORTRAN to run in Windows. Any suggestions? Message-Id: <-54357-210601042809-21012-dMdfNmI/oQl/rLPGlQw1eg- -server.ccl.net> X-Original-From: Herbert Fruchtl Content-Language: en-GB Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Tue, 1 Jun 2021 09:27:59 +0100 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl],[st-andrews.ac.uk] Hi John, Good to see that you are still around! I don't have experience with the Windows Subsystem for Linux (free from Microsoft for Windows 10), but assume you can install gfortran. I use cygwin, another Linux emulation. Intel OneAPI, including all the compilers, is free nowadays. Cheers, Herbert On 01/06/2021 01:37, John McKelvey jmmckel^^gmail.com wrote: > -- > John McKelvey > 545 Legacy Pointe Dr > O'Fallon, MO 63376 > 636-294-5203 > jmmckel++gmail.com -- Herbert Fruchtl 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 Tue Jun 1 08:20:01 2021 From: "Kjell Jorner kjell.jorner-$-gmail.com" To: CCL Subject: CCL: I would like to convert some low level FORTRAN to run in Windows. Any suggestions? Message-Id: <-54358-210601080735-31047-FiTGxxqJuassjCnXQt/Qdg~~server.ccl.net> X-Original-From: Kjell Jorner Content-Type: multipart/alternative; boundary="Apple-Mail=_2BBF619E-DDCD-4260-9811-C0BA9C520558" Date: Tue, 1 Jun 2021 08:07:25 -0400 Mime-Version: 1.0 (Mac OS X Mail 14.0 \(3654.80.0.2.43\)) Sent to CCL by: Kjell Jorner [kjell.jorner(~)gmail.com] --Apple-Mail=_2BBF619E-DDCD-4260-9811-C0BA9C520558 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii There is some information on setting up your OS (including Windows) on = https://fortran-lang.org/learn/os_setup = . They also keep a list of = actively supported compilers: https://fortran-lang.org/compilers/ = . For example, the Intel Fortran = compiler is nowadays available for free via the OneAPI toolkit that you = can download from their website. Kjell Jorner > 31 maj 2021 kl. 20:37 skrev John McKelvey jmmckel^^gmail.com = : >=20 > --=20 > John McKelvey > 545 Legacy Pointe Dr > O'Fallon, MO 63376 > 636-294-5203 > jmmckel++gmail.com --Apple-Mail=_2BBF619E-DDCD-4260-9811-C0BA9C520558 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii There= is some information on setting up your OS (including Windows) = on https://fortran-lang.org/learn/os_setup. They also keep a = list of actively supported compilers: https://fortran-lang.org/compilers/. For example, the = Intel Fortran compiler is nowadays available for free via the OneAPI = toolkit that you can download from their website.

Kjell Jorner

31 maj = 2021 kl. 20:37 skrev John McKelvey jmmckel^^gmail.com <owner-chemistry{}ccl.net>:

--
John McKelvey
545 Legacy Pointe Dr
O'Fallon, MO = 63376
636-294-5203
jmmckel++gmail.com

= --Apple-Mail=_2BBF619E-DDCD-4260-9811-C0BA9C520558-- From owner-chemistry@ccl.net Tue Jun 1 09:08:01 2021 From: "zborowsk zborowsk[A]chemia.uj.edu.pl" To: CCL Subject: CCL: I would like to convert some low level FORTRAN to run in Windows. Any =?UTF-8?Q?suggestions=3F?= Message-Id: <-54359-210601090124-12571-Kc4daQlWlJlsHJZ0iUBPlA(!)server.ccl.net> X-Original-From: zborowsk Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Tue, 01 Jun 2021 13:01:13 +0000 MIME-Version: 1.0 Sent to CCL by: zborowsk [zborowsk(!)chemia.uj.edu.pl] As an option, You can now have Ubuntu under Windows 10. I cannot believe, but it works. Maybe this help. -- Krzysztof K. Zborowski Faculty of Chemistry Jagiellonian University in Krakow 2 Gronostajowa Street 30-387 Krakow Poland email: zborowsk!A!chemia.uj.edu.pl From owner-chemistry@ccl.net Tue Jun 1 09:42:00 2021 From: "wdlaidig#gmail.com" To: CCL Subject: CCL: I would like to convert some low level FORTRAN to run in Windows. Any suggestions? Message-Id: <-54360-210601092944-30695-zzDIj9zYjFmIxcV1uY6b2Q__server.ccl.net> X-Original-From: Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_0186_01D756C8.A5330070" Date: Tue, 1 Jun 2021 09:29:38 -0400 MIME-Version: 1.0 Sent to CCL by: [wdlaidig###gmail.com] This is a multipart message in MIME format. ------=_NextPart_000_0186_01D756C8.A5330070 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: quoted-printable Hi John, =20 I second Simply Fortran. =20 Take care, Bill =20 > From: owner-chemistry+wdlaidig=3D=3Dgmail.com[*]ccl.net = On Behalf Of John = McKelvey jmmckel^^gmail.com Sent: Monday, May 31, 2021 8:38 PM To: Laidig, Bill Subject: CCL: I would like to convert some low level FORTRAN to run in = Windows. Any suggestions? =20 --=20 John McKelvey 545 Legacy Pointe Dr O'Fallon, MO 63376 636-294-5203 jmmckel++gmail.com =20 ------=_NextPart_000_0186_01D756C8.A5330070 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable

Hi John,

 

I second = Simply Fortran.

 

Take = care,

Bill

 

From: = owner-chemistry+wdlaidig=3D=3Dgmail.com[*]ccl.net = <owner-chemistry+wdlaidig=3D=3Dgmail.com[*]ccl.net> On Behalf Of = John McKelvey jmmckel^^gmail.com
Sent: Monday, May 31, = 2021 8:38 PM
To: Laidig, Bill = <wdlaidig[*]gmail.com>
Subject: CCL: I would like to = convert some low level FORTRAN to run in Windows. Any = suggestions?

 

-- =

John = McKelvey
545 Legacy Pointe Dr

O'Fallon, MO 63376
636-294-5203
jmmckel++gmail.com

=
------=_NextPart_000_0186_01D756C8.A5330070-- From owner-chemistry@ccl.net Tue Jun 1 10:17:00 2021 From: "Saumya Thakur thakursaumya01++gmail.com" To: CCL Subject: CCL: I would like to convert some low level FORTRAN to run in Windows. Any suggestions? Message-Id: <-54361-210601015356-7269-DqdveY7D7AWtyZekbSnvtA-#-server.ccl.net> X-Original-From: Saumya Thakur Content-Type: multipart/alternative; boundary="00000000000063808005c3adf7a4" Date: Tue, 1 Jun 2021 11:23:39 +0530 MIME-Version: 1.0 Sent to CCL by: Saumya Thakur [thakursaumya01-*-gmail.com] --00000000000063808005c3adf7a4 Content-Type: text/plain; charset="UTF-8" Hii John! As suggested by Thomas, Simply Fortran is a good choice but it's free subscription is just for one month. You can try CodeBlocks also for the same. Hope it helps Thanks and regards, Saumya On Tue, Jun 1, 2021, 7:49 AM John McKelvey jmmckel^^gmail.com < owner-chemistry+*+ccl.net> wrote: > -- > John McKelvey > 545 Legacy Pointe Dr > O'Fallon, MO 63376 > 636-294-5203 > jmmckel++gmail.com > --00000000000063808005c3adf7a4 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hii John!

As= suggested by Thomas, Simply Fortran is a good choice but it's free sub= scription is just for one month. You can try CodeBlocks also for the same.<= /div>

Hope it helps

Thanks and regards,
Saumya

On Tue, Jun 1, 2021, 7:49 AM John McKelvey jmmckel^^<= a href=3D"http://gmail.com" target=3D"_blank" rel=3D"noreferrer">gmail.com<= /a> <owner-chemistry+*+ccl.net> wrote:
--
John McKelvey
545 Legacy Po= inte Dr
O'Fallon, MO 63376
636-294-5203
jmmc= kel++gmail.com
--00000000000063808005c3adf7a4-- From owner-chemistry@ccl.net Tue Jun 1 10:52:00 2021 From: "Phil Hasnip phil.hasnip : york.ac.uk" To: CCL Subject: CCL: I would like to convert some low level FORTRAN to run in Windows. Any suggestions? Message-Id: <-54362-210601071057-28684-6ox8xG5l2oCIGlZBth2CVg]_[server.ccl.net> X-Original-From: Phil Hasnip Content-Type: multipart/alternative; boundary="00000000000013d65f05c3b26543" Date: Tue, 1 Jun 2021 12:10:39 +0100 MIME-Version: 1.0 Sent to CCL by: Phil Hasnip [phil.hasnip:+:york.ac.uk] --00000000000013d65f05c3b26543 Content-Type: text/plain; charset="UTF-8" Hi everyone, I used to use cygwin for everything on my Windows laptop, but when I got a new laptop I decided to try the Windows Subsystem for Linux. So far everything has been very straightforward. I'm running Ubuntu 20.04 LTS, and have successfully installed all the compilers and libraries I need, in fact I haven't found anything so far which doesn't behave as if it were a native Linux box. You do need a separate X server, but that's not difficult (I'm using vcXsrv, FWIW). All the best, Phil Hasnip ------------------------------------------------------------------------------------ Dr Phil Hasnip Email: phil.hasnip]~[york.ac.uk EPSRC RSE Fellow Web: www-users.york.ac.uk/~pjh503 Dept of Physics University of York Tel: +44 (0)1904 322225 York YO10 5DD On Tue, 1 Jun 2021 at 10:03, Herbert Fruchtl herbert.fruchtl%x% st-andrews.ac.uk wrote: > > Sent to CCL by: Herbert Fruchtl [herbert.fruchtl],[st-andrews.ac.uk] > Hi John, > > Good to see that you are still around! > > I don't have experience with the Windows Subsystem for Linux (free from > Microsoft for Windows 10), but assume you can install gfortran. I use > cygwin, another Linux emulation. Intel OneAPI, including all the > compilers, is free nowadays. > > Cheers, > > Herbert > > On 01/06/2021 01:37, John McKelvey jmmckel^^gmail.com wrote: > > -- > > John McKelvey > > 545 Legacy Pointe Dr > > O'Fallon, MO 63376 > > 636-294-5203 > > jmmckel++gmail.com > > -- > Herbert Fruchtl > 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> > > --00000000000013d65f05c3b26543 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi everyone,

I used to use cygwin for e= verything on my Windows laptop, but when I got a new laptop I decided to tr= y the Windows Subsystem for Linux. So far everything has been very straight= forward. I'm running Ubuntu 20.04 LTS, and have successfully installed = all the compilers and libraries I need,=C2=A0in fact I haven't found an= ything so far which=C2=A0doesn't behave as if it were a native Linux bo= x. You do need a separate X server, but that's not difficult (I'm u= sing vcXsrv, FWIW).

All the best,

Phil Hasnip

<= div>-----------------------------------------------------------------------= -------------
Dr Phil Hasnip =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Email: phil.hasnip]~[york.ac.uk
EPSRC RSE Fellow=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Web:=C2=A0 www-users.york.ac.uk/~pjh503
Dept of Physics
University of York =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0 Tel: =C2=A0=C2=A0=C2=A0 +44 (0)1904 322225
York YO= 10 5DD



Sent to CCL by: Herbert Fruchtl [herbert.fruchtl],[st-andrews.ac.uk]
Hi John,

Good to see that you are still around!

I don't have experience with the Windows Subsystem for Linux (free from=
Microsoft for Windows 10), but assume you can install gfortran. I use
cygwin, another Linux emulation. Intel OneAPI, including all the
compilers, is free nowadays.

Cheers,

=C2=A0 =C2=A0Herbert

On 01/06/2021 01:37, John McKelvey jmmckel^^gmail.com wrote:
> --
> John McKelvey
> 545 Legacy Pointe Dr
> O'Fallon, MO 63376
> 636-294-5203
> jmmckel++gmail.com <mailto:jmmckel++gmail.com>

--
Herbert Fruchtl
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



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--00000000000013d65f05c3b26543-- From owner-chemistry@ccl.net Tue Jun 1 20:52:01 2021 From: "Steven Kirk stevenrkirk]![gmail.com" To: CCL Subject: CCL: I would like to convert some low level FORTRAN to run in Windows. Any suggestions? Message-Id: <-54363-210601204546-32663-Fd0iIj5/vXirgw/6E0RDpQ,,server.ccl.net> X-Original-From: Steven Kirk Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Wed, 2 Jun 2021 08:45:35 +0800 MIME-Version: 1.0 Sent to CCL by: Steven Kirk [stevenrkirk a gmail.com] > Sent to CCL by: Herbert Fruchtl [herbert.fruchtl],[st-andrews.ac.uk] > Hi John, > > Good to see that you are still around! > > I don't have experience with the Windows Subsystem for Linux (free from > Microsoft for Windows 10), but assume you can install gfortran. I use > cygwin, another Linux emulation. Intel OneAPI, including all the > compilers, is free nowadays. Seconded on all of these. Regarding gfortran, a good way to get the command-line compiler (to make native Windows executables) together with a slew of other development tools, is MSYS2: https://www.msys2.org/docs/what-is-msys2/ The link above outlines how MSYS2 compares with other alternatives. > > Cheers, > >   Herbert > > On 01/06/2021 01:37, John McKelvey jmmckel^^gmail.com wrote: >> -- >> John McKelvey >> 545 Legacy Pointe Dr >> O'Fallon, MO 63376 >> 636-294-5203 >> jmmckel++gmail.com > -- Prof. Steven R. Kirk (steven.kirk%%cantab.net, suwen%%hunnu.edu.cn) 100 Talents of Hunan Award Recipient College of Chemistry and Chemical Engineering, Hunan Normal University 36 Lushan Road, Changsha 410081, Hunan Province, P.R. China Website: http://www.beaconresearch.org orcid.org/0000-0002-0462-6962 From owner-chemistry@ccl.net Tue Jun 1 23:40:01 2021 From: "Minkyu Park minkyu.park/a\simulation.re.kr" To: CCL Subject: CCL: WorkshopInternational Workshop on Computer-Aided Materials Discovery Message-Id: <-54364-210601225118-10128-FK1JmAGTDAVrfjSZdHY0Ow_+_server.ccl.net> X-Original-From: "Minkyu Park" Date: Tue, 1 Jun 2021 22:51:14 -0400 Sent to CCL by: "Minkyu Park" [minkyu.park~!~simulation.re.kr] Dear colleagues, Virtual Lab successfully have held first week (Automation) of international workshop on Computer-Aided Materials Discovery. More than 800 people registered and around 300 people attended yesterday. Special thanks to Prof. Nicola, Seungwu and Kristian. Next week, we are going to discuss about "Data-driven research" with pioneers. Prof. Claudia, Gian-Marco, Stefano and Dr. Jain will give a talk. This workshop is FREE but PRE-REGISTERED RESEARCHER ONLY (NO RECORDING PROVIDED TO UNREGISTERED ONE). Dont hesitate register here!! (https://www.materialssquare.com/workshop) Week 2 (Data-Driven Research) : June 3, 09:00 13:00 (PDT, San Francisco) <> June 3, 18:00 22:00 (CEST, Paris) (B-1) Claudia Draxl (Humboldt) : > From Data to Knowledge (B-2) Gian-Marco Rignanese (UCLouvain) : Materials Informatics: The Combined Power of High-Throughput ab Initio Calculations and Machine Learning (B-3) Stefano Curtarolo (Duke) : To Mix or Not to Mix? Addressing Tangible Problems with Entropy Descriptors (B-4) Anubhav Jain (LBL) : Conducting and Enabling Data-Driven Research through the Materials Project https://www.materialssquare.com/workshop