February 2020 - Affiliates - mailman3.cels.anl.gov

REMINDER CPS Seminar - Uncovering Anharmonicity in Material Space
by Vazquez Mayagoitia, Alvaro 28 Feb '20

28 Feb '20

Hello, This is a friendly reminder of today's seminar, hope you can make it. Thanks -Álvaro Vázquez-Mayagoitia, PhD Computational Scientist - R&D Chemistry and Materials Science Argonne National Laboratory https://web.alcf.anl.gov/~vama/ ________________________________ From: cps-employees-bounces(a)lists.anl.gov <cps-employees-bounces(a)lists.anl.gov> on behalf of CPS Division Office <CPSDivisionOffice(a)anl.gov> Sent: Friday, February 21, 2020 10:48 AM To: cps-all(a)anl.gov <cps-all(a)anl.gov> Subject: CPS Seminar - Uncovering Anharmonicity in Material Space SAVE THE DATE: On Friday, February 28th, Thomas A. R. Purcell from Fritz Haber Institute Berlin will present “Uncovering Anharmonicity in Material Space.” This seminar will take place at 10:30 am in Building 241, Room D173. Bluejeans connection is provided below for those who can’t attend in person. Speaker: Thomas A. R. Purcell, PhD Fritz Haber Institute Berlin Title: Uncovering Anharmonicity in Material Space Date: Friday, February 28, 2020 Time: 10:30 am Location: Building 241, D173 https://bluejeans.com/585991833 Host: Alvaro Vazquez-Mayagoitia Agenda: Identifying materials with ultra-low thermal conductivities κ is the pivotal challenge in the development of more efficient thermoelectric devices. One strategy to achieve this goal is to find materials with a high level of anharmonicity, and therefore reduced phonon lifetime and κ. To help discover such materials, we calculate the anharmonicity of materials ranging from simple binary compounds to complex perovskites using the high-throughput framework FHIvibes [1]. The framework automatically generates an accurate harmonic model for a material’s vibrational properties, from which we determine its anharmonicity by statistically comparing the harmonic and ab initio forces of thermally displaced structures. Our screening not only demonstrates that anharmonicity is more prevalent in material space than previously thought, but also shows that the developed metric strongly correlates with various thermal properties. Using classes of simple binaries as an example, we show that the anharmonicityof a material can be related to its atomic, bulk, and harmonic properties via the sure independence screening and sparsifying operator (SISSO) approach [2], thus facilitating an even more efficient screening. [1] https://vibes.fhi-berlin.mpg.de [2] R. Ouyang, et al. Phys. Rev. Mat. 2, 083802 (2018) Bio: Thomas Purcell began his scientific career at New York University where he received his B.S. in Chemistry and worked as an undergraduate researcher for Prof. Mark Tuckerman calculating protein-ligand binding energies using an enhanced sampling molecular dynamics technique, driven-Adiabatic Free Energy Dynamics (d-AFED). He completed his Ph.D. at Northwestern University under Prof. Tamar Seideman. There he focused on developing classical and semiclassical models to describe the coupling between quantum emitters and plasmonic nanoparticles. Tom then went on to become an Alexander von Humboldt postdoctoral fellow at the Fritz Haber Institute. His current research focuses on building high-throughput computational workflows and machine learning models for understanding thermal transport properties of materials, and developing the new Python-based package FHI-vibes.

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DOE Workshop on Future Scientific Methodologies
by Foster, Ian T. 28 Feb '20

28 Feb '20

Dear colleagues: I am co-chairing a forward-looking workshop on April 14-16 for the Department of Energy, aimed at gathering the most creative thoughts possible on what the national laboratories, writ large, may look like in 10-30 years. We are using a one-page white paper process (due by next Thursday) to gather inputs for the workshop and to identify people to participate. I hope to see some good ideas from Argonne computing. It’s not often that we are asked to think about what could or should be different in 30 years time—which for some, but not all, of you encompasses your working career. I am eager to see a broad range of perspectives from Argonne. To help us understand what ideas people are bringing forward, we would be most appreciative if you could provide a few sentences, say by Monday, on what you are planning at the following form: https://forms.gle/zFjSEoVRUovgPmtE7 What you write here is not binding in any way, and is purely for internal use. The goal is to allow us to see whether important topics (e.g., “DOE’s role in terraforming Mars”) are missing, so that we can try to enlist someone to contribute on them. Regards — Ian The Department of Energy Office of Science (DOE/SC)’s national laboratories will evolve greatly over the next 10-30 years, including in the science performed, scientific methodologies employed, the nature of user facilities, and users supported. To inform its future planning, the Office of Advanced Scientific Computing Research (ASCR) is tentatively hosting an exploratory Community of Interest Workshop on Future Scientific Methodologies in Washington, DC, April 14-16, 2020, to examine how this evolution will shape, and be shaped, by the underlying data, storage, computing, and network infrastructure, and the methods and software that scientists and engineers use to leverage that infrastructure. This workshop will provide a unique opportunity to envision and influence these changes, with a “curated unconference” format<https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4310607/> used to drive small group discussions toward a shared vision. A workshop website and more information will be available soon. In the meantime, attendees are encouraged to submit, by March 6, one-page white papers at https://lotf2020.hotcrp.com<https://lotf2020.hotcrp.com/> that would be used to foster discussions. -- Computing mailing list Computing(a)anl.gov https://lists.cels.anl.gov/mailman/listinfo/computing

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AI Distinguished Lecture Series
by Taylor, Valerie E. 26 Feb '20

26 Feb '20

Hello Everyone: We are happy to announce that CELS is launching a Distinguished Lecture Series in AI to provide an opportunity for some engaging presentations that can lead to good discussions and possible collaborations. Your help is needed to identify potential speakers for the DLS. Please use the google form below to identify potential distinguished speakers in AI. https://forms.gle/qWHZvjx1QRJvzNcw7 On March 10, we will distribute the given list of suggestions for a vote to identify the initial list of invites. We will continue accepting the suggestions through March, with the goal of having another vote around the end of March to identify our final list of invites. We hope to start the lecture series in August, having one speaker per month. Thanks, Valerie, Ian, Mike, and Salman -- Computing mailing list Computing(a)anl.gov https://lists.cels.anl.gov/mailman/listinfo/computing

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Re: Paper accessibility: submit to arXiv!
by Thakur, Rajeev 26 Feb '20

26 Feb '20

The online form is at https://anlpress.cels.anl.gov/forms/cels-forms/panda-request-form/ Rajeev From: <cps-friends-bounces(a)lists.anl.gov> on behalf of "Tezak, Samantha L." <stezak(a)anl.gov> Date: Wednesday, February 26, 2020 at 9:53 AM To: "Habib, Salman" <habib(a)anl.gov>, "Alexeev, Yuri" <yuri(a)alcf.anl.gov>, "Keceli, Murat" <kecelim(a)anl.gov>, "cps-all(a)anl.gov" <cps-all(a)anl.gov> Subject: Re: Paper accessibility: submit to arXiv! There isn’t a lot on the side of the scientist for getting the papers into PANDA. A short form needs to be completed which is mostly yes/no or true/false. The form and the pdf are sent to the admin to be entered into PANDA. The scientist will then be responsible for going into the system and hitting submit. Once the paper is published, it is requested that the final publication be sent in to be attached to the record. I realize it may be more difficult to remember to send in all of the final information, but the first step should be pretty straightforward on getting the initial submission into PANDA. *************************************** Samantha L Tezak Executive Assistant, CPS Division Argonne National Laboratory 9700 S. Cass Avenue Lemont, IL 60439 Tel: (630) 252-6250 E-mail: stezak(a)anl.gov<mailto:[email protected]> **************************************** P Please consider the environment before printing this e-mail From: <cps-friends-bounces(a)lists.anl.gov> on behalf of Salman Habib <habib(a)anl.gov> Date: Tuesday, February 25, 2020 at 4:24 PM To: "Alexeev, Yuri" <yuri(a)alcf.anl.gov>, "Keceli, Murat" <kecelim(a)anl.gov>, "cps-all(a)anl.gov" <cps-all(a)anl.gov> Subject: Re: Paper accessibility: submit to arXiv! Samantha can help people with PANDA. Meantime we should take a look at what they ask and push back on the unreasonable bits. Salman On 2/25/20 4:14 PM, Alexeev, Yuri wrote: I have a related question. Is there any way to minimize/streamline PANDA submission system? It really should be an automated process. I will probably publish 15+ papers this year and I just have no time to keep track what is submitted to PANDA and not, as well as keeping track of those proofs they ask. Yuri ________________________________ From: cps-employees-bounces(a)lists.anl.gov<mailto:[email protected]> <cps-employees-bounces(a)lists.anl.gov><mailto:[email protected]> on behalf of Salman Habib <habib(a)anl.gov><mailto:[email protected]> Sent: Tuesday, February 25, 2020 1:22 PM To: Keceli, Murat <kecelim(a)anl.gov><mailto:[email protected]>; cps-all(a)anl.gov<mailto:[email protected]> <cps-all(a)anl.gov><mailto:[email protected]> Subject: Re: Paper accessibility: submit to arXiv! Yes, several of these are outgrowths of arXiv, while others are not. We should make a list of preferred servers (and don't of think of the works as preprints, in some fields no one reads journals any more). OSTI is also doing a good job of capturing publications. Salman On 2/25/20 12:13 PM, Keceli, Murat wrote: I agree, I think one of the reasons ML community has grown so fast is thanks to arxiv and github. I just want to note that there are other preprint servers as well. Bio community uses https://www.biorxiv.org/, and chemistry has https://chemrxiv.org/. Murat ________________________________ From: cps-employees-bounces(a)lists.anl.gov<mailto:[email protected]> <cps-employees-bounces(a)lists.anl.gov><mailto:[email protected]> on behalf of Salman Habib <habib(a)anl.gov><mailto:[email protected]> Sent: Tuesday, February 25, 2020 11:53 AM To: cps-all(a)anl.gov<mailto:[email protected]> <cps-all(a)anl.gov><mailto:[email protected]> Subject: Paper accessibility: submit to arXiv! Hi Everyone, I would like to encourage all of you to submit all of your papers to arXiv. Might as well do this when you do the PANDA paperwork -- I am continuously frustrated at the lack of public access to CS and computational science papers as they are often stuck behind paywalls. So please do your bit for taxpayer-funded science to be publicly open! Best Salman PS If there is anyone who does not know what arXiv is (gasp!), go here: https://arxiv.org/ _______________________________________________ cps-employees mailing list cps-employees(a)lists.anl.gov<mailto:[email protected]> https://lists.anl.gov/mailman/listinfo/cps-employees

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Re: Paper accessibility: submit to arXiv!
by Tezak, Samantha L. 26 Feb '20

26 Feb '20

There isn’t a lot on the side of the scientist for getting the papers into PANDA. A short form needs to be completed which is mostly yes/no or true/false. The form and the pdf are sent to the admin to be entered into PANDA. The scientist will then be responsible for going into the system and hitting submit. Once the paper is published, it is requested that the final publication be sent in to be attached to the record. I realize it may be more difficult to remember to send in all of the final information, but the first step should be pretty straightforward on getting the initial submission into PANDA. *************************************** Samantha L Tezak Executive Assistant, CPS Division Argonne National Laboratory 9700 S. Cass Avenue Lemont, IL 60439 Tel: (630) 252-6250 E-mail: stezak(a)anl.gov<mailto:[email protected]> **************************************** P Please consider the environment before printing this e-mail From: <cps-friends-bounces(a)lists.anl.gov> on behalf of Salman Habib <habib(a)anl.gov> Date: Tuesday, February 25, 2020 at 4:24 PM To: "Alexeev, Yuri" <yuri(a)alcf.anl.gov>, "Keceli, Murat" <kecelim(a)anl.gov>, "cps-all(a)anl.gov" <cps-all(a)anl.gov> Subject: Re: Paper accessibility: submit to arXiv! Samantha can help people with PANDA. Meantime we should take a look at what they ask and push back on the unreasonable bits. Salman On 2/25/20 4:14 PM, Alexeev, Yuri wrote: I have a related question. Is there any way to minimize/streamline PANDA submission system? It really should be an automated process. I will probably publish 15+ papers this year and I just have no time to keep track what is submitted to PANDA and not, as well as keeping track of those proofs they ask. Yuri ________________________________ From: cps-employees-bounces(a)lists.anl.gov<mailto:[email protected]> <cps-employees-bounces(a)lists.anl.gov><mailto:[email protected]> on behalf of Salman Habib <habib(a)anl.gov><mailto:[email protected]> Sent: Tuesday, February 25, 2020 1:22 PM To: Keceli, Murat <kecelim(a)anl.gov><mailto:[email protected]>; cps-all(a)anl.gov<mailto:[email protected]> <cps-all(a)anl.gov><mailto:[email protected]> Subject: Re: Paper accessibility: submit to arXiv! Yes, several of these are outgrowths of arXiv, while others are not. We should make a list of preferred servers (and don't of think of the works as preprints, in some fields no one reads journals any more). OSTI is also doing a good job of capturing publications. Salman On 2/25/20 12:13 PM, Keceli, Murat wrote: I agree, I think one of the reasons ML community has grown so fast is thanks to arxiv and github. I just want to note that there are other preprint servers as well. Bio community uses https://www.biorxiv.org/, and chemistry has https://chemrxiv.org/. Murat ________________________________ From: cps-employees-bounces(a)lists.anl.gov<mailto:[email protected]> <cps-employees-bounces(a)lists.anl.gov><mailto:[email protected]> on behalf of Salman Habib <habib(a)anl.gov><mailto:[email protected]> Sent: Tuesday, February 25, 2020 11:53 AM To: cps-all(a)anl.gov<mailto:[email protected]> <cps-all(a)anl.gov><mailto:[email protected]> Subject: Paper accessibility: submit to arXiv! Hi Everyone, I would like to encourage all of you to submit all of your papers to arXiv. Might as well do this when you do the PANDA paperwork -- I am continuously frustrated at the lack of public access to CS and computational science papers as they are often stuck behind paywalls. So please do your bit for taxpayer-funded science to be publicly open! Best Salman PS If there is anyone who does not know what arXiv is (gasp!), go here: https://arxiv.org/ _______________________________________________ cps-employees mailing list cps-employees(a)lists.anl.gov<mailto:[email protected]> https://lists.anl.gov/mailman/listinfo/cps-employees

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REMINDER: Argonne Computing Coffee Hour Today in the Viz Lab from 2:00-3:00
by Werner, Janet M. 26 Feb '20

26 Feb '20

Hello, The weekly Argonne Computing Coffee Hours are going well with having presentations each week to facilitate everyone getting to know about each other’s computing activities to enable more collaborations. The coffee hours take place on Wednesdays, 2pm – 3pm in the Viz Lab on the 4th floor, 4312. The speaker for today is Murali Emani and the title of his talk is “Benchmarking Machine Learning workloads on HPC systems”. Janet -- Computing mailing list Computing(a)anl.gov https://lists.cels.anl.gov/mailman/listinfo/computing

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Save the Date: CPS All Hands Meeting
by Tezak, Samantha L. 25 Feb '20

25 Feb '20

Good afternoon, There will be a CPS All-Hands Meeting on Wednesday, March 11th at 1:00pm in building 240, room 4301. Additional details will follow soon. *************************************** Samantha L Tezak Executive Assistant, CPS Division Argonne National Laboratory 9700 S. Cass Avenue Lemont, IL 60439 Tel: (630) 252-6250 E-mail: stezak(a)anl.gov<mailto:[email protected]> **************************************** P Please consider the environment before printing this e-mail

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Re: Paper accessibility: submit to arXiv!
by Salman Habib 25 Feb '20

25 Feb '20

Samantha can help people with PANDA. Meantime we should take a look at what they ask and push back on the unreasonable bits. Salman On 2/25/20 4:14 PM, Alexeev, Yuri wrote: > > I have a related question. Is there any way to minimize/streamline > PANDA submission system? > It really should be an automated process. I will probably publish 15+ > papers this year and I just have no time to keep track what is > submitted to PANDA and not, as well as keeping track of those proofs > they ask. > > Yuri > > ------------------------------------------------------------------------ > *From:* cps-employees-bounces(a)lists.anl.gov > <cps-employees-bounces(a)lists.anl.gov> on behalf of Salman Habib > <habib(a)anl.gov> > *Sent:* Tuesday, February 25, 2020 1:22 PM > *To:* Keceli, Murat <kecelim(a)anl.gov>; cps-all(a)anl.gov <cps-all(a)anl.gov> > *Subject:* Re: Paper accessibility: submit to arXiv! > > Yes, several of these are outgrowths of arXiv, while others are not. > > > We should make a list of preferred servers (and don't of think of the > works as preprints, in some fields no one reads journals any more). > > > OSTI is also doing a good job of capturing publications. > > > Salman > > > On 2/25/20 12:13 PM, Keceli, Murat wrote: >> I agree, I think one of the reasons ML community has grown so fast is >> thanks to arxiv and github. >> >> I just want to note that there are other preprint servers as well. >> Bio community uses https://www.biorxiv.org/, and chemistry has >> https://chemrxiv.org/. >> >> Murat >> >> ------------------------------------------------------------------------ >> *From:* cps-employees-bounces(a)lists.anl.gov >> <mailto:[email protected]> >> <cps-employees-bounces(a)lists.anl.gov> >> <mailto:[email protected]> on behalf of Salman >> Habib <habib(a)anl.gov> <mailto:[email protected]> >> *Sent:* Tuesday, February 25, 2020 11:53 AM >> *To:* cps-all(a)anl.gov <mailto:[email protected]> <cps-all(a)anl.gov> >> <mailto:[email protected]> >> *Subject:* Paper accessibility: submit to arXiv! >> Hi Everyone, >> >> I would like to encourage all of you to submit all of your papers to >> arXiv. Might as well do this when you do the PANDA paperwork -- >> >> I am continuously frustrated at the lack of public access to CS and >> computational science papers as they are often stuck behind paywalls. So >> please do your bit for taxpayer-funded science to be publicly open! >> >> Best >> >> Salman >> >> PS If there is anyone who does not know what arXiv is (gasp!), go here: >> https://arxiv.org/ >> >> >> _______________________________________________ >> cps-employees mailing list >> cps-employees(a)lists.anl.gov <mailto:[email protected]> >> https://lists.anl.gov/mailman/listinfo/cps-employees

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Re: Paper accessibility: submit to arXiv!
by Alexeev, Yuri 25 Feb '20

25 Feb '20

I have a related question. Is there any way to minimize/streamline PANDA submission system? It really should be an automated process. I will probably publish 15+ papers this year and I just have no time to keep track what is submitted to PANDA and not, as well as keeping track of those proofs they ask. Yuri ________________________________ From: cps-employees-bounces(a)lists.anl.gov <cps-employees-bounces(a)lists.anl.gov> on behalf of Salman Habib <habib(a)anl.gov> Sent: Tuesday, February 25, 2020 1:22 PM To: Keceli, Murat <kecelim(a)anl.gov>; cps-all(a)anl.gov <cps-all(a)anl.gov> Subject: Re: Paper accessibility: submit to arXiv! Yes, several of these are outgrowths of arXiv, while others are not. We should make a list of preferred servers (and don't of think of the works as preprints, in some fields no one reads journals any more). OSTI is also doing a good job of capturing publications. Salman On 2/25/20 12:13 PM, Keceli, Murat wrote: I agree, I think one of the reasons ML community has grown so fast is thanks to arxiv and github. I just want to note that there are other preprint servers as well. Bio community uses https://www.biorxiv.org/, and chemistry has https://chemrxiv.org/. Murat ________________________________ From: cps-employees-bounces(a)lists.anl.gov<mailto:[email protected]> <cps-employees-bounces(a)lists.anl.gov><mailto:[email protected]> on behalf of Salman Habib <habib(a)anl.gov><mailto:[email protected]> Sent: Tuesday, February 25, 2020 11:53 AM To: cps-all(a)anl.gov<mailto:[email protected]> <cps-all(a)anl.gov><mailto:[email protected]> Subject: Paper accessibility: submit to arXiv! Hi Everyone, I would like to encourage all of you to submit all of your papers to arXiv. Might as well do this when you do the PANDA paperwork -- I am continuously frustrated at the lack of public access to CS and computational science papers as they are often stuck behind paywalls. So please do your bit for taxpayer-funded science to be publicly open! Best Salman PS If there is anyone who does not know what arXiv is (gasp!), go here: https://arxiv.org/ _______________________________________________ cps-employees mailing list cps-employees(a)lists.anl.gov<mailto:[email protected]> https://lists.anl.gov/mailman/listinfo/cps-employees

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Re: Paper accessibility: submit to arXiv!
by Salman Habib 25 Feb '20

25 Feb '20

Yes, several of these are outgrowths of arXiv, while others are not. We should make a list of preferred servers (and don't of think of the works as preprints, in some fields no one reads journals any more). OSTI is also doing a good job of capturing publications. Salman On 2/25/20 12:13 PM, Keceli, Murat wrote: > I agree, I think one of the reasons ML community has grown so fast is > thanks to arxiv and github. > > I just want to note that there are other preprint servers as well. Bio > community uses https://www.biorxiv.org/, and chemistry has > https://chemrxiv.org/. > > Murat > > ------------------------------------------------------------------------ > *From:* cps-employees-bounces(a)lists.anl.gov > <cps-employees-bounces(a)lists.anl.gov> on behalf of Salman Habib > <habib(a)anl.gov> > *Sent:* Tuesday, February 25, 2020 11:53 AM > *To:* cps-all(a)anl.gov <cps-all(a)anl.gov> > *Subject:* Paper accessibility: submit to arXiv! > Hi Everyone, > > I would like to encourage all of you to submit all of your papers to > arXiv. Might as well do this when you do the PANDA paperwork -- > > I am continuously frustrated at the lack of public access to CS and > computational science papers as they are often stuck behind paywalls. So > please do your bit for taxpayer-funded science to be publicly open! > > Best > > Salman > > PS If there is anyone who does not know what arXiv is (gasp!), go here: > https://arxiv.org/ > > > _______________________________________________ > cps-employees mailing list > cps-employees(a)lists.anl.gov > https://lists.anl.gov/mailman/listinfo/cps-employees

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