From owner-chemistry@ccl.net Mon Feb 28 12:00:01 2022 From: "Kaitlin McCardle kaitlin.mccardle===us.nature.com" To: CCL Subject: CCL: An introduction from Nature Computational Science Message-Id: <-54608-220228110155-32674-2Gmai4i6NjyyquW3/0aDZg() server.ccl.net> X-Original-From: "Kaitlin McCardle" Date: Mon, 28 Feb 2022 11:01:53 -0500 Sent to CCL by: "Kaitlin McCardle" [kaitlin.mccardle#,#us.nature.com] Dear all, It is my pleasure to introduce Nature Computational Science to this list. My name is Kaitie McCardle and I am an associate editor at Nature Computational Science, where I handle computational chemistry submissions. Nature Computational Science is a multidisciplinary Nature Portfolio journal, launched in January 2021, that aims to publish both fundamental and applied research, from algorithms and tools that markedly help to advance scientific research to methodologies that use computing capabilities in novel ways to solve challenging real-world problems in a range of scientific disciplines, including computational chemistry. We also encourage the submission of tools and systems with broad impact in computational science. If you have any questions about the journal and our scope, please feel free to contact me. I would also encourage you to visit our website for more information about the journal (https://nature.com/natcomputsci) and to check out our one-year anniversary collection (https://www.nature.com/collections/bcgjdefjbb). Finally, you can also connect with us via Twitter (https://twitter.com/NatComputSci). Best, Kaitie -- Kaitlin McCardle, PhD Associate Editor Nature Computational Science kaitlin.mccardle::us.nature.com From owner-chemistry@ccl.net Mon Feb 28 17:24:00 2022 From: "Andrew DeYoung andrewdaviddeyoung#%#gmail.com" To: CCL Subject: CCL: Cloud backup in computational chemistry Message-Id: <-54609-220228164906-23122-4Z5QoqCN82QoVER2cwI3NA:server.ccl.net> X-Original-From: Andrew DeYoung Content-Type: multipart/alternative; boundary="0000000000002dfd7305d91b044c" Date: Mon, 28 Feb 2022 16:48:52 -0500 MIME-Version: 1.0 Sent to CCL by: Andrew DeYoung [andrewdaviddeyoung%x%gmail.com] --0000000000002dfd7305d91b044c Content-Type: text/plain; charset="UTF-8" Hi, I have ~1.5 TB of analysis data on my home computer related to my PhD work, which I completed last year. I would like to put this data in long-term storage in the cloud. I will retain a backup on an external hard drive, which I will keep at home. But I'm looking for an additional backup in another location (the other location being, ideally, the cloud). These files are not themselves MD trajectories from my PhD, but rather are output and analyses related to the trajectories. (The trajectories themselves are tens of TB and are being retained, for now, by my university.) Does anyone have experience with archiving scientific data on cloud storage services such as AWS S3, AWS S3 Glacier, Microsoft Azure, or iDrive? I realize this is the Computational Chemistry List, not the Information Technology List, but I'd be grateful for any insight you may have from the perspective of a computational chemist. I will be paying for this myself, so the service needs to be reasonably priced for a single user for ~5-10 TB or less. It's not immediately clear to me whether all of these services are really available to individuals. I don't need fancy features like automatic backup, delta copying, and so forth; I just need a place to safely store some files. I use Linux for running computation, but I'm not an IT expert by any means; I am willing to learn, though, especially when good documentation is available! And, clearly, transferring ~1.5 TB to the cloud is itself a nontrivial task, but I'm willing to see what the options are. Here are some links to some seemingly popular services in my country (US), but perhaps there are others more particularly suited for scientific data: AWS Amazon S3: https://aws.amazon.com/s3/ AWS Amazon S3 Glacier: https://aws.amazon.com/s3/storage-classes/glacier/ Microsoft Azure: https://azure.microsoft.com/en-us/services/#storage iDrive: https://www.idrive.com/ Thank you for your time! Best, Andrew Andrew DeYoung, PhD Department of Chemistry Carnegie Mellon University --0000000000002dfd7305d91b044c Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi,=C2=A0

I have ~1.5 TB of analysis da= ta on my home=C2=A0computer related to my PhD work, which I completed last = year.=C2=A0 I would like to put this data in long-term storage in the cloud= .=C2=A0 I will retain a backup on an external hard drive, which I will keep= at home.=C2=A0 But I'm looking for an additional backup in another loc= ation (the other location being, ideally, the cloud).=C2=A0 These files are= not themselves MD trajectories from my PhD, but rather are output and anal= yses related to the trajectories.=C2=A0 (The trajectories themselves are te= ns of TB and are being retained, for now, by my university.)

=
Does anyone have experience with archiving scientific=C2=A0data = on cloud storage services such as AWS S3, AWS S3 Glacier, Microsoft Azure, = or iDrive?=C2=A0=C2=A0

I realize this is the Compu= tational Chemistry List, not the Information Technology List, but I'd b= e grateful for any insight you=C2=A0may have from the perspective of a comp= utational chemist.

I will be paying for this mysel= f, so the service needs to be reasonably priced for a single user for=C2=A0= ~5-10 TB or less.=C2=A0 It's not immediately clear to me=C2=A0whether= =C2=A0all of=C2=A0these services are really available to individuals.
=

I don't need fancy features like automatic backup, = delta copying, and so forth; I just need a place to safely store some files= .=C2=A0 I use Linux for running computation, but I'm not an IT=C2=A0exp= ert by any means; I am willing to learn, though, especially when good docum= entation is available!=C2=A0 And, clearly, transferring ~1.5 TB to the clou= d is itself a nontrivial=C2=A0task, but I'm willing to see what the opt= ions are.

Here are some links to some seemingly po= pular services in my country (US), but perhaps there are others more partic= ularly suited for scientific data:

AWS Amazon S3:= =C2=A0https://aws.amazon.com/s3/=

=
Thank you for your time!

Best,
Andre= w

Andrew DeYoung, PhD
Department of Chemistry
Carnegie Mellon = University
--0000000000002dfd7305d91b044c-- From owner-chemistry@ccl.net Mon Feb 28 23:01:00 2022 From: "Geoffrey Hutchison geoff.hutchison]*[gmail.com" To: CCL Subject: CCL: Cloud backup in computational chemistry Message-Id: <-54610-220228193451-20706-C6IvvXMLJzjzM41Oenl3SA ~ server.ccl.net> X-Original-From: Geoffrey Hutchison Content-Type: multipart/alternative; boundary="Apple-Mail=_9CD583F4-4363-4498-9311-ABFBFA646328" Date: Mon, 28 Feb 2022 19:34:43 -0500 Mime-Version: 1.0 (Mac OS X Mail 15.0 \(3693.60.0.1.1\)) Sent to CCL by: Geoffrey Hutchison [geoff.hutchison###gmail.com] --Apple-Mail=_9CD583F4-4363-4498-9311-ABFBFA646328 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii I highly recommend Backblaze / B2 storage and have used them for some = international collaborations: https://www.backblaze.com/b2/cloud-storage-pricing.html For some of these services, you can arrange a drive to upload via mail / = FedEx. The "rclone" program is also useful for transferring / sync of files and = works with multiple cloud services: https://rclone.org Hope that helps, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geoffh ~~ pitt.edu twitter: ~~ ghutchis web: https://hutchisonlab.org/ > On Feb 28, 2022, at 4:48 PM, Andrew DeYoung = andrewdaviddeyoung#%#gmail.com wrote: >=20 > Hi,=20 >=20 > I have ~1.5 TB of analysis data on my home computer related to my PhD = work, which I completed last year. I would like to put this data in = long-term storage in the cloud. I will retain a backup on an external = hard drive, which I will keep at home. But I'm looking for an = additional backup in another location (the other location being, = ideally, the cloud). These files are not themselves MD trajectories = > from my PhD, but rather are output and analyses related to the = trajectories. (The trajectories themselves are tens of TB and are being = retained, for now, by my university.) >=20 > Does anyone have experience with archiving scientific data on cloud = storage services such as AWS S3, AWS S3 Glacier, Microsoft Azure, or = iDrive? =20 >=20 > I realize this is the Computational Chemistry List, not the = Information Technology List, but I'd be grateful for any insight you may = have from the perspective of a computational chemist. >=20 > I will be paying for this myself, so the service needs to be = reasonably priced for a single user for ~5-10 TB or less. It's not = immediately clear to me whether all of these services are really = available to individuals. >=20 > I don't need fancy features like automatic backup, delta copying, and = so forth; I just need a place to safely store some files. I use Linux = for running computation, but I'm not an IT expert by any means; I am = willing to learn, though, especially when good documentation is = available! And, clearly, transferring ~1.5 TB to the cloud is itself a = nontrivial task, but I'm willing to see what the options are. >=20 > Here are some links to some seemingly popular services in my country = (US), but perhaps there are others more particularly suited for = scientific data: >=20 > AWS Amazon S3: https://aws.amazon.com/s3/ > AWS Amazon S3 Glacier: = https://aws.amazon.com/s3/storage-classes/glacier/ = > Microsoft Azure: https://azure.microsoft.com/en-us/services/#storage = > iDrive: https://www.idrive.com/ >=20 > Thank you for your time! >=20 > Best, > Andrew >=20 > Andrew DeYoung, PhD > Department of Chemistry > Carnegie Mellon University --Apple-Mail=_9CD583F4-4363-4498-9311-ABFBFA646328 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii
I highly recommend Backblaze / B2 storage and have used them = for some international collaborations:
https://www.backblaze.com/b2/cloud-storage-pricing.html

For some of these = services, you can arrange a drive to upload via mail / FedEx.

The "rclone" program is = also useful for transferring / sync of files and works with multiple = cloud services:
https://rclone.org

Hope that = helps,
-Geoff

---
Prof. Geoffrey Hutchison
Department of = Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: = geoffh ~~ pitt.edu
twitter: ~~ ghutchis
web: https://hutchisonlab.org/


On Feb 28, 2022, at 4:48 PM, Andrew DeYoung = andrewdaviddeyoung#%#gmail.com= <owner-chemistry ~~ ccl.net> wrote:

Hi, 

I= have ~1.5 TB of analysis data on my home computer related to my = PhD work, which I completed last year.  I would like to put this = data in long-term storage in the cloud.  I will retain a backup on = an external hard drive, which I will keep at home.  But I'm looking = for an additional backup in another location (the other location being, = ideally, the cloud).  These files are not themselves MD = trajectories from my PhD, but rather are output and analyses related to = the trajectories.  (The trajectories themselves are tens of TB and = are being retained, for now, by my university.)

Does anyone have experience with = archiving scientific data on cloud storage services such as AWS S3, = AWS S3 Glacier, Microsoft Azure, or iDrive?  

I realize this is the = Computational Chemistry List, not the Information Technology List, but = I'd be grateful for any insight you may have from the perspective = of a computational chemist.

I will be paying for this myself, so the service needs to be = reasonably priced for a single user for ~5-10 TB or less.  = It's not immediately clear to me whether all of these = services are really available to individuals.

I don't need fancy features like = automatic backup, delta copying, and so forth; I just need a place to = safely store some files.  I use Linux for running computation, but = I'm not an IT expert by any means; I am willing to learn, though, = especially when good documentation is available!  And, clearly, = transferring ~1.5 TB to the cloud is itself a nontrivial task, but = I'm willing to see what the options are.

Here are some links to some seemingly = popular services in my country (US), but perhaps there are others more = particularly suited for scientific data:

AWS Amazon S3: https://aws.amazon.com/s3/
AWS = Amazon S3 Glacier: https://aws.amazon.com/s3/storage-classes/glacier/
Microsoft Azure: https://azure.microsoft.com/en-us/services/#storage
iDrive: https://www.idrive.com/

Thank you for your time!

Best,
Andrew

Andrew DeYoung, PhD
Department of Chemistry
Carnegie Mellon = University

= --Apple-Mail=_9CD583F4-4363-4498-9311-ABFBFA646328--