CE 451/551 – Computer-Aided Research in the Chemical and Materials Sciences:Homework #10 (Graded #2)
(Due: Tuesday, 4 March 2025, 5:00pm)

You do not have to use every single option (e.g., I/O flag) or function/method (e.g., from the math module) that is mentioned in the tutorial, but you have to demonstrate that you know how each language element works aspart of a coherent code. Feel free to start by copying and pasting code elements from the tutorial or other sourcesand put them together to do a task of your choice. Your code does not have to be particularly useful (although itwould be great if you can come up with a practical idea), but it should be meaningful (i.e., do not just createvariables, loops, etc. that do not do anything). Students before you have written a battleship game, file parser,questionnaire, data analysis, quarterback statistics, internet lookup scripts, and many more. In case you cannot come up with a good idea, you can write a code that does some form of parsing or post-processing on the molecular modeling output file “A.14.C11H10N2Si.9.bp86.svp.n.opt.out“, which I uploaded to the shared UB Boxfolder. You could for instance write a script that reads in this file, extracts some information, does some math withit, and then writes the results out in a nicely formatted way. This is just a suggestion in case you have no better idea – you can do whatever you want. This is really just a free-form toy problem to get you started writing code.

Your code should be adequately commented, so that I know what you are doing. 200-500 lines of code is a reasonable target for this assignment. If you have less than that, it probably means that you should include more language elements. Remember that the primary purpose of this assignment is to help you develop coding skills, so there is no point in shortcuts. The 200-500 lines can include a reasonable amount of comments, however, if your source contains an excessive amount, you will not be able to cover all language elements within 200 lines and need to adjust the length of your code accordingly. Please add comments such as “# example for tuples”, “# example for membership operators”, “# example for date/time”,… such that all contents highlighted in red in the list below (except for things like chmod) have examples in your code.

Note: You may interact on technical questions with your classmates, but every student has to submit an individual solution. No two scripts/programs can be alike.Language elements to be used in this assignment are marked in red:

Reminder of the rules:

CE 451/551 has no exams. Grades are primarily determined on the basis of ten graded assignments, each contributing 10% to the final grade. Each graded assignment (and thus the final grade) has a 0-100 points scale. In addition to the graded assignments, there are five pass/fail assignments covering essential content every student has to master to succeed in this class. Failure to complete the latter results in a predetermined number of penalty points that are deducted from the final grade. (Note that you do not literally fail the class if you do not complete a pass/fail assignment, however, the penalty points will have a severely negative impact on your final grade.) In addition to the mandatory assignments, there are seven voluntary bonus assignments. Completion of the latter is rewarded with a predetermined number of bonus points that are added to the final grade. Active in-class participation throughout the semester is rewarded. It is recorded after each class and tallied for each student at the end of the semester. Up to 5 bonus points may be added to the final grade for outstanding and exceptional contributions throughout the course. Note that these bonus points are not required to receive a perfect grade, but that they can compensate for points lost in other places.

In past years, the course average has been around an A−/B+. I reserve the right to curve the grades, should the need arise (however, this has never been necessary so far). I will provide intermediate grades and/or grade projections at regular intervals throughout the semester and you are encouraged to proactively request updates as well. In addition, I am providing the grade_tinker.xlsx spreadsheet on UB Learns with which you can keep track of your standing and assess different grade scenarios. Good grades are very achievable, and they typically strongly correlate with individual students’ engagement.

The performance expectations that form the basis for the grading of the assignments differ for the graduate vs undergraduate section of the course. In particular for the coding projects, the graduate students are expected to deliver more extensive and technically advanced products that tie into their research work. The grading scale is adjusted correspondingly.

Assignments come in different shapes and forms, including traditional homework, coding tasks, projects, and reports – either for groups or on an individual basis. Assignments and due dates are posted on UB Learns (or given individually), and instructions for electronic submissions via email or UB Learns are provided. Please follow these instructions and the naming conventions for the submissions exactly and submit each assignment individually (rather than in a bundle). Unless stated otherwise, there is a 20-point penalty for late assignments, and additional 20 points are deducted after each additional 24h (given a good reason, I may reduce or wave a late penalty). Late penalties start to apply once the assignment deadline passes. I am open to discussing no-penalty extensions of deadlines, hardship exceptions, and accommodations if warranted.

Mistakes happen and if you think that you unjustly lost points on an assignment, please write a few sentences explaining your position and making a substantive case for a revision. Send this response to me for review. I will evaluate if you make a good argument, and your claim has merit and correct the corresponding grade if warranted. You can submit claims via email, in class, or leave them in my mailbox in 308 Furnas Hall. I will only accept regrade requests within a week after an assignment is returned, so that issues can be resolved in a timely fashion. Note that we have procedures in place to identify attempts at tempering.

While you are encouraged to collaborate and exchange ideas with your classmates, your work has to be individually and independently written up (unless stated otherwise). No two students' solutions can be identical, nor can they be direct or disguised copies from solution manuals, the internet, or similar sources. Failure to comply constitutes academic dishonesty and carries penalties as discussed below.

Academic integrity

Breaches of academic integrity (e.g., plagiarism, cheating, purchasing or selling of class notes or assignment solutions) are unacceptable and will result in a failing grade for the particular assignment and/or for the entire course. It’s not right and it’s not worth it! Academic integrity is a fundamental university value. Through the honest completion of academic work, students sustain the integrity of the university and of themselves while facilitating the university's imperative for the transmission of knowledge and culture based upon the generation of new and innovative ideas. It is expected that you behave in an honorable and respectful way as you learn and share ideas. To summarize UB’s policy on dishonesty: A student will not present, as his or her own, the work of another, or any work that has not been honestly performed; will not take any examination by improper means and will not aid and abet another in any dishonesty. Please consult UB’s Student Code of Conduct and UB’s Undergraduate Academic Integrity Policy at:

Note: Cheating on an assignment or exam does you no good, and dishonesty reflects poorly on your character.

Any incident of academic misconduct, regardless of severity, will be brought to UB’s Office of Academic Integrity.

At a very practical level, you should ask yourself how you might expect a reference from faculty members if you have been cheating in their classes. I had to punish offenders before, and it is tough on everyone involved. PLEASE, spare yourself and me this painful situation! You have been warned!

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