From 00e9b1d8733ef8e89a98e11857fbc093c7d03455 Mon Sep 17 00:00:00 2001 From: "Evan Walter Clark Spotte-Smith, PhD" Date: Thu, 29 Aug 2024 12:01:14 -0400 Subject: [PATCH 1/7] Update date format to fix PDF compile issue --- paper.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/paper.md b/paper.md index 523a6db..0c8654b 100644 --- a/paper.md +++ b/paper.md @@ -51,7 +51,7 @@ affiliations: index: 4 - name: Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, USA 94720 index: 5 -date: 2024-08-14 +date: 14 August 2024 bibliography: paper.bib --- From b5d29164e3f6ce5543b12ffcec0924138ff9dc82 Mon Sep 17 00:00:00 2001 From: "Evan Walter Clark Spotte-Smith, PhD" Date: Thu, 29 Aug 2024 12:04:44 -0400 Subject: [PATCH 2/7] Update draft-pdf.yml --- .github/workflows/draft-pdf.yml | 3 ++- paper.pdf | Bin 212311 -> 212311 bytes 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/draft-pdf.yml b/.github/workflows/draft-pdf.yml index 623b369..5eec5d3 100644 --- a/.github/workflows/draft-pdf.yml +++ b/.github/workflows/draft-pdf.yml @@ -1,3 +1,4 @@ +name: Draft PDF on: [push] jobs: @@ -14,7 +15,7 @@ jobs: # This should be the path to the paper within your repo. paper-path: paper.md - name: Upload - uses: actions/upload-artifact@v1 + uses: actions/upload-artifact@v4 with: name: paper # This is the output path where Pandoc will write the compiled diff --git a/paper.pdf b/paper.pdf index 068fb9d0cdfcac3f7a5d8cb47ef8f35f65a4c7a0..edb9f58b46f7e49eae30a4e8a08fa7c82425368b 100644 GIT binary patch delta 251 zcmccqi|6_;o`x-qvzKyPh8UVz85mlb8b(bkW0IKuU^%0}_H#=a<(Rn;Qq#Y!U^GJJ z8?9tCLE>*OSji~CsA86!nr5D8k)ms8kz%fEVw#qsYiVq3tZQtXnwFBB3Y0N7ZC|sB zar>H8OsyR%mWE~qhCq8Y74&`cQ(O{DQWZ2@tc(ndObjfHppx4|jhU~pJDZ!CT9}zy pTDV%cSvb2{7`s`xxVgC)I9s|p85)}!nAj=U5K^)|&zkuqBLF*rM&keg delta 251 zcmccqi|6_;o`x-qvzKxkhZtH~nOazx8bnPiW0IKuU^%0}_H#=a<(Rn;Qq#Y!U^GJJ z8?9tCLE>*OSji~CsA7<4oNAJ6X`pLrlANk*l9-yPn`mNYq??pvn39~DmSSjOk Date: Thu, 19 Sep 2024 14:23:21 -0400 Subject: [PATCH 3/7] Update paper w/ DOIs --- paper.bib | 30 ++++++++++++++++++------------ paper.pdf | Bin 212311 -> 214919 bytes 2 files changed, 18 insertions(+), 12 deletions(-) diff --git a/paper.bib b/paper.bib index 2fd1822..2c5aeca 100644 --- a/paper.bib +++ b/paper.bib @@ -6,7 +6,8 @@ @article{marcus1965theory number={2}, pages={679--701}, year={1965}, - publisher={American Institute of Physics} + publisher={American Institute of Physics}, + doi={10.1063/1.1696792} } @article{gillespie1977exact, @@ -17,7 +18,7 @@ @article{gillespie1977exact number={25}, pages={2340--2361}, year={1977}, - publisher={ACS Publications} + publisher={ACS Publications}, } @techreport{garcia2009crossing, @@ -35,7 +36,8 @@ @article{hoffmann2014kmos number={7}, pages={2138--2150}, year={2014}, - publisher={Elsevier} + publisher={Elsevier}, + doi={10.1016/j.cpc.2014.04.003} } @book{newman2021electrochemical, @@ -53,7 +55,8 @@ @article{spotte2022toward number={4}, pages={1446--1453}, year={2022}, - publisher={ACS Publications} + publisher={ACS Publications}, + doi={10.1021/acsenergylett.2c00517} } @article{barter2023predictive, @@ -64,18 +67,20 @@ @article{barter2023predictive number={1}, pages={123--137}, year={2023}, - publisher={Royal Society of Chemistry} + publisher={Royal Society of Chemistry}, + doi={10.1039/D2DD00117A} } @article{spotte2023chemical, - title={Chemical reaction networks explain gas evolution mechanisms in mg-ion batteries}, + title={Chemical reaction networks explain gas evolution mechanisms in {Mg}-ion batteries}, author={Spotte-Smith, Evan Walter Clark and Blau, Samuel M and Barter, Daniel and Leon, Noel J and Hahn, Nathan T and Redkar, Nikita S and Zavadil, Kevin R and Liao, Chen and Persson, Kristin A}, journal={Journal of the American Chemical Society}, volume={145}, number={22}, pages={12181--12192}, year={2023}, - publisher={ACS Publications} + publisher={ACS Publications}, + doi={10.1021/jacs.3c02222} } @article{xia2023accelerating, @@ -86,7 +91,8 @@ @article{xia2023accelerating number={23}, pages={11129--11136}, year={2023}, - publisher={ACS Publications} + publisher={ACS Publications}, + doi={10.1021/acs.nanolett.3c03568} } @article{chan2015combinatorial, @@ -97,7 +103,8 @@ @article{chan2015combinatorial number={6}, pages={1653--1679}, year={2015}, - publisher={Royal Society of Chemistry} + publisher={Royal Society of Chemistry}, + doi={10.1039/C4CS00205A} } @article{skripka2023NL, @@ -109,8 +116,6 @@ @article{skripka2023NL pages = {7100-7106}, year = {2023}, doi = {10.1021/acs.nanolett.3c01955}, - URL = {https://doi.org/10.1021/acs.nanolett.3c01955}, - eprint = {https://doi.org/10.1021/acs.nanolett.3c01955}, } @article{teitelboim2019energy, @@ -121,5 +126,6 @@ @article{teitelboim2019energy number={4}, pages={2678--2689}, year={2019}, - publisher={ACS Publications} + publisher={ACS Publications}, + doi={10.1021/acs.jpcc.9b00161} } diff --git a/paper.pdf b/paper.pdf index 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zwmSlFm<&u7CM64l$ik#$WuSWAHrI0WfL1SCT+j}Gui zsga_e_$=iVdKcOx>W(*U*E# z3DBu(kGcH7OSyIS@cQICJ^D#9r5vVuMtfays zxT`$T^R=EChxgH;jC-7Q_SE|JT2}4@&-abLcPgFx5%jiuv%qlQg_Ao8pq7h*T)s}A zIV4_nt*tmPEL`%+NW@Dquyl}2_w;r^hAt&eI@bNyu=6*`c5TVnc2RZOB=(4$65n6o x=QD`SLY+PVRC!K%pT*(vV+%{nhg}1U`1Oa8ujGLAIAExN05&tTjH)d5{{u8=uUr5C From 7a71c527704d9fe73159dcc074168ef81304b8a3 Mon Sep 17 00:00:00 2001 From: "Evan Walter Clark Spotte-Smith, PhD" Date: Fri, 4 Oct 2024 16:29:19 -0400 Subject: [PATCH 4/7] Update references --- paper.md | 10 +++++----- paper.pdf | Bin 212311 -> 212466 bytes 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/paper.md b/paper.md index 0c8654b..3ccb3a8 100644 --- a/paper.md +++ b/paper.md @@ -73,20 +73,20 @@ We have designed `RNMC` to be easily extensible, enabling users to add additiona # Statement of need -Three are many existing kMC implementations, including several open source examples (e.g. the Stochastic Parallel PARticle Kinetic Simulator or `SPPARKS`[@garcia2009crossing] and `kmos`).[@hoffmann2014kmos] +Three are many existing kMC implementations, including several open source examples (e.g. the Stochastic Parallel PARticle Kinetic Simulator or `SPPARKS` [@garcia2009crossing] and `kmos` [@hoffmann2014kmos]). `RNMC` began as a fork of SPPARKS but differs in several important ways. First, because `RNMC` uses the widely supported SQLite database engine for simulation inputs and outputs, it facilitates the automation of simulations. Second, `RNMC` has a focus on modularity; it is designed such that users can quickly develop new types of kMC simulations using a common core library. The simulation modules already implemented in `RNMC` provide unique capabilities that are not widely available in other open source codes. -`NPMC` is specifically designed for 3D simulations of the complex photophysical interaction networks in nanocrystals,[@teitelboim2019energy] particularly multi-domain heterostructures whose optical properties cannot be calculated deterministically.[@skripka2023NL] -`NPMC` can be used to simulate energy transfer interactions between dopants in nanoparticles, their radiative transitions, and nonlinear processes such as upconversion [@chan2015combinatorial] and photon avalanching.[@skripka2023NL] +`NPMC` is specifically designed for 3D simulations of the complex photophysical interaction networks in nanocrystals [@teitelboim2019energy], particularly multi-domain heterostructures whose optical properties cannot be calculated deterministically [@skripka2023NL]. +`NPMC` can be used to simulate energy transfer interactions between dopants in nanoparticles, their radiative transitions, and nonlinear processes such as upconversion [@chan2015combinatorial] and photon avalanching [@skripka2023NL]. `LGMC` is also somewhat unique in that it can simulate multi-phase systems and electrochemical processes. Simulations using `LGMC` can include a lattice region and a homogeneous solution region which can interact *via* interfacial reactions. -Electrochemcial reactions can be treated using Marcus theory[@marcus1965theory] or Butler-Volmer kinetics.[@newman2021electrochemical] +Electrochemcial reactions can be treated using Marcus theory [@marcus1965theory] or Butler-Volmer kinetics [@newman2021electrochemical]. Because it allows for a dynamic lattice region, `LGMC` is also appropriate for simulations of nucleation and growth, dissolution, precipitation, and related phenomena. -We have already used the `GMC` module in a number of prior works in applications related to Li-ion and Mg-ion batteries.[@spotte2022toward; @barter2023predictive; @spotte2023chemical] We note that these simulations included tens of millions of reactions, demonstrating that `RNMC` is able to scale to large and complex reaction networks. In addition, we have used `NPMC` to perform Bayesian optimization of upconverting nanoparticles.[@xia2023accelerating] +We have already used the `GMC` module in a number of prior works in applications related to Li-ion and Mg-ion batteries [@spotte2022toward; @barter2023predictive; @spotte2023chemical]. We note that these simulations included tens of millions of reactions, demonstrating that `RNMC` is able to scale to large and complex reaction networks. In addition, we have used `NPMC` to perform Bayesian optimization of upconverting nanoparticles [@xia2023accelerating]. # Acknowledgements diff --git a/paper.pdf b/paper.pdf index edb9f58b46f7e49eae30a4e8a08fa7c82425368b..dd4880b8dc3ab77bcf3ee26cea9cf734cba179c9 100644 GIT binary patch delta 38353 zcmcG#Wmuijk}k-G;1=A1ySux)ySuwPo8ZBHSoCqQs_cMDF?00C}#PM_{G-81*j zGtbjM>#eF)Ro{Bok5%=pl^3MjSEL3KL`Zfn5P$;;6L={&7H`h$_Vj}A7QDKNL!uho zq{e%*IlK^z8p@l-`dBzV{Cj`L+vS@{qVwFsgw!B1MQ0P`FIRY&(8d&HBZ@yy!XK(a zheyUA_mXMMXGPuUQfo0}u7H|ozmmjyk_b6-8{fZK-`5=2G_`#IF3c4bn$K_~3 zF6~?X7+(Ll&6^*J#w>AzqRI(}=47Wz-M%;>RSLu$)4dp5hq>dB27P`H!7#SgwL@hu z1?r+7Zz!0*rXn@(AQ&l`nS|*(n%>I5o5+gIG=R+zT(RV}5Kdo-BA&CJ_+kW{Q%)|$ z%f@uHSF0jQRrb(l^IdQ#&qgn-BW#{%51{n?0si>kzln{FA21o~IaX}+iF41^%FY?S zKPA)83Db6`1nZNK;O)9@e}(z13u6TQ1Qa<$Myxq^YZbHm{&;j!3i1VH!!(5EYX^j+ zRqnnX#h{Z?8qq3)I%$L()}G`=r?9ejt(kuCJ@YRfT*5Qe^g$5e|2a9D5N1MU`2dBm zq@9uo*BTcX#1v343@&}MA+LcV5r?W1U{R!d?H_MxKsy5!Eqj#06@(IUrZ;Xw0L{ov 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zN{mgU^Ou7l_UYqrF!y@YMqNyUkna-vrY(r=trc7-xz64)cn0|`qTU|&s=;3JP3P-R zf>H*8l^aK{f{Zf`D&O3mpnMveReW9Ze1<3R*HIe)ri)}HAt!-Gp!N6nADDKKSSG5y zr$Bc($lI<7^xlQ{V6TcZ0g{of%FWO+u03q8-&r`_p}0X|duxUPnLhUOrw*)m2OdHTYN# zhHBB*J@|6yozyz+PX$!-CR#))r}fE}wC;X%6q!RT}u-ccn zz*x~brkfdm9Cp;+Ss&QtShWo}-nJfY*E$ZO>}q|-C4KKh44tP0VTByXdtiddBl!}u zyyU?;e=ZDBN>pLxYNMX+>}nJ1KUX?vTM1q!EBH;j=}OD9Noe|0Y3re9GU9}yfK`4* r(leVtPw1da@$-FgGFhd$s4GCR_{%|5uN;7tOj1IEjFS_hr$+WK-4T1p From b6f72815409341f2876bd58ccfe0157e04129a55 Mon Sep 17 00:00:00 2001 From: "Evan Walter Clark Spotte-Smith, PhD" Date: Mon, 7 Oct 2024 10:36:49 -0400 Subject: [PATCH 5/7] Expanded README to add in guide for contributors --- README.md | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index b7add64..bf87871 100644 --- a/README.md +++ b/README.md @@ -18,4 +18,14 @@ The complete documentation for `RNMC` can be found [here](https://blaugroup.gith ## Dependencies -RNMC depends on [GSL](https://www.gnu.org/software/gsl/) for pseudo random number generation and [sqlite](https://www.sqlite.org/index.html) for the database interfaces. \ No newline at end of file +RNMC depends on [GSL](https://www.gnu.org/software/gsl/) for pseudo random number generation and [sqlite](https://www.sqlite.org/index.html) for the database interfaces. + +## Contributing + +We welcome community contributions to RNMC! Please submit code contributions as [pull requests (PRs)](https://github.com/BlauGroup/RNMC/pulls). Work-in-progress PRs are encouraged; just include "\[WIP\]" in the title of your PR. + +If you don't know where to start, you can check out the open [issues](https://github.com/BlauGroup/RNMC/issues) or reach out to [Sam Blau](mailto:smblau@lbl.gov) and describe what ideas you may have in mind. + +Have a problem installing or running RNMC, or have an idea for how the code could be better? Please open a new issue, and label the issue (with *e.g.*, “bug”, “enhancement”, or “question”) so that we can triage appropriately. + +A more complete guide to contributing can be found in our [online documentation](https://blaugroup.github.io/RNMC/Contributors.html). \ No newline at end of file From 17f48855c18f47f11eeb77708ddd7679a2d41095 Mon Sep 17 00:00:00 2001 From: "Evan Walter Clark Spotte-Smith, PhD" Date: Mon, 7 Oct 2024 10:38:13 -0400 Subject: [PATCH 6/7] Small addition --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index bf87871..b5c7a5f 100644 --- a/README.md +++ b/README.md @@ -26,6 +26,6 @@ We welcome community contributions to RNMC! Please submit code contributions as If you don't know where to start, you can check out the open [issues](https://github.com/BlauGroup/RNMC/issues) or reach out to [Sam Blau](mailto:smblau@lbl.gov) and describe what ideas you may have in mind. -Have a problem installing or running RNMC, or have an idea for how the code could be better? Please open a new issue, and label the issue (with *e.g.*, “bug”, “enhancement”, or “question”) so that we can triage appropriately. +Have a problem installing or running RNMC, or have an idea for how the code could be better? Need support in using RNMC? Please open a new issue, and label the issue (with *e.g.*, “bug”, “enhancement”, or “question”) so that we can triage appropriately. Issues are preferred over e-mails or other private communications because multiple users might encounter the same problem. A more complete guide to contributing can be found in our [online documentation](https://blaugroup.github.io/RNMC/Contributors.html). \ No newline at end of file From 6aa9cdb2e7c99e3e50e267c07bd725a3f9797df1 Mon Sep 17 00:00:00 2001 From: "Evan Walter Clark Spotte-Smith, PhD" Date: Mon, 7 Oct 2024 10:40:34 -0400 Subject: [PATCH 7/7] Name change --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index b5c7a5f..8ab2c45 100644 --- a/README.md +++ b/README.md @@ -20,7 +20,7 @@ The complete documentation for `RNMC` can be found [here](https://blaugroup.gith RNMC depends on [GSL](https://www.gnu.org/software/gsl/) for pseudo random number generation and [sqlite](https://www.sqlite.org/index.html) for the database interfaces. -## Contributing +## Contributing/Support We welcome community contributions to RNMC! Please submit code contributions as [pull requests (PRs)](https://github.com/BlauGroup/RNMC/pulls). Work-in-progress PRs are encouraged; just include "\[WIP\]" in the title of your PR.