PyCon APAC 2022｜一般演講 Talks｜國泰金控 Cathay Financial Holdings / 美光科技 Micron 冠名贊助 ✏️ 共筆 Note：https://hackmd.io/@pycontw/rJ9-wp7Js ?? Slido：https://app.sli.do/event/vfJvpCnMQH1ymLxcfcgbxZ ? 語言 Language：英文 English ? 層級 Level：中階 Intermediate ? 分類 Category：科學 Science ? 摘要 Abstract ? Molecular Dynamics (MD) is a powerful numerical technique to predict the behavior of atoms and complex materials without a full quantum mechanical treatment. It makes it much faster to do simulation/optimization for a wide range of sciences and technologies, from designing new drugs and genetic treatments of disease to nano- & next-gen semiconductor materials to industrial chemical & semiconductor processing to fundamental surface sciences. In this talk I’ll first explain the basics in an easy-to-understand way and run some pure python “DIY” implementations so we can see “under the hood” what’s going on. Then I’ll introduce LAMMPS via Python and associated packages, build some molecular structures, evolve them dynamically and see the results in 3D. https://www.lammps.org/pictures.html#lammpspaper You’ll understand the basics and be able to install LAMMPS and start simple MD calculations right away, then refer to the tutorials and examples provided at the end of the talk. ? 說明 Description ? Molecular Dynamics (MD) is a powerful simulation/optimization tool for a wide range of sciences and technologies from designing new drugs and genetic treatments of disease to nano- & next-gen semiconductor materials to industrial chemical & semiconductor processing to fundamental surface sciences. MD allows us to calculate/predict how molecules move, interact & form new structures and to realistically optimize these processes theoretically using a mix of basic physics (ball-and-spring models) and just enough quantum mechanics to get the job done. Sounds complicated but the basic idea is still pretty simple to understand. We’ll first run simple Python scripts that use SciPy & NumPy to build multi-atomic systems and let them move to find their minimum energy configuration comparing minimizers scipy.optimize.minimize and scipy.optimize.dual_annealing. Then we’ll do true dynamical calculations using scipy.integrate.solve_ivp and the FIRE[1, 2] algorithm. We’ll look at how to move this calculation to GPU via CuPy[3]. Then we’ll move to a big, full-blown calculation using very popular and flexible program LAMMPS[4-7] (now thankfully wrapped in friendly and easy-to-use Python wrapper) and some “helper” packages and the many open-source force-field options - the models for the way atoms interact. We’ll run through several well-documented examples and see what resources are available for further study. [1] FIRE: “Structural Relaxation Made Simple” Bitzek et al. (2006) Phys. Rev. Lett. 97, 170201 [2] http://users.jyu.fi/~pekkosk/resources/pdf/FIRE.pdf [3] CuPy: https://cupy.dev/ [4] https://en.wikipedia.org/wiki/LAMMPS [5] https://www.lammps.org/ [6] “LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales” https://doi.org/10.1016/j.cpc.2021.108171 [7] Cool Pictures from LAMMPS Simulations https://www.lammps.org/pictures.html#lammpspaper ? 講者介紹 About Speaker - David Mikolas ? [0, None, False. np.nan] #pycontw #pyconapac2022 #python #moleculardynamics #science #lammps Follow “PyCon Taiwan” ⭐️ Official Website: https://tw.pycon.org ⭐️ Facebook: https://www.facebook.com/pycontw ⭐️ Instagram: https://www.instagram.com/pycontw ⭐️ Twitter: https://twitter.com/PyConTW ⭐️ LinkedIn: https://www.linkedin.com/company/pycontw ⭐️ Blogger: https://pycontw.blogspot.com ... https://www.youtube.com/watch?v=zgytV3Kb8lM

Day 1, R0 11:25–12:10 在因緣際會之下講者加入了一間 AI Company，並且在其內的 Computer Vision Team 擔任 Web 後端工程師。這場演講是作為 Python Lover 的講者，將這一年半以來的所見所聞所做所思彙整而成的懶人包。演講內容除了會提及 Python 後端生活的日常以外，也會更加著重在分享「怎麼將機器學習的研究成果做成服務？」、「做過那些事來改善機器學習？」、「如何融入並與跨領域的同事合作」及「覺得未來的後端工作會變得怎麼樣？」。 #備註：建議聽眾朋友有一點機器學習背景（半門線上課程+）與略有後端開發經驗（半年+） Slides: https://www.slideshare.net/excusemejoe/from-aibackend-import-python-pycontw2018 ... https://www.youtube.com/watch?v=PzAJGSt-U_Q

Microservices 已經是門顯學，就算沒有實作過相信大家也都聽過． 在這個演講中，將會介紹群攜科技五位後端工程師如何共同協作一個 手遊直播、螢幕分享、錄影截圖、視訊群聊的社群平台。 雖然我們不是 Microservices 專家，但我們希望透過個案分享， 讓各位在開發及測試 Microservices 有多一些思考選擇。 Slide: https://www.slideshare.net/jonascheng3/building-microservices-in-python-pycon2017 PyCon Taiwan 2017 official: https://tw.pycon.org/2017/ PyCon Taiwan 2017 Facebook Fan Page: https://www.facebook.com/pycontw/ ... https://www.youtube.com/watch?v=rq6WW2edtS0

今年我們邀請了過去十年所有主席回來 和我們聊聊那些年 PyCon TW 社群的大小事.... Follow “PyCon Taiwan” ⭐️ Official Website: https://tw.pycon.org ⭐️ Facebook: https://www.facebook.com/pycontw ⭐️ Instagram: https://www.instagram.com/pycontw ⭐️ Twitter: https://twitter.com/PyConTW ⭐️ LinkedIn: https://www.linkedin.com/company/pycontw ⭐️ Blogger: https://pycontw.blogspot.com ... https://www.youtube.com/watch?v=8wlHKip3zLA