2019-2020 / INFO0202-1

Programming Methods Applied to Chemistry

Duration

15h Th, 15h Pr

Number of credits

 Bachelor in chemistry2 crédits 

Lecturer

Alejandro Silhanek

Language(s) of instruction

French language

Organisation and examination

Teaching in the second semester

Schedule

Schedule online

Units courses prerequisite and corequisite

Prerequisite or corequisite units are presented within each program

Learning unit contents

This first course in programming aims at making the student comfortable with the basis techniques able to solve a numerical problems by means of a computer and a structured programming language (C++).
It consists of 3 parts that will be developped in parallel. i) We described basis programming structures (loops, conditions...). ii) We describe common algorithms and remind some essential formulas (interpolation, derivatives, integration, least squares, equations systems solving etc...). iii) We will briefly discuss some methods and problems commonly addressed in computational physics and chemistry.

Learning outcomes of the learning unit

This programming course is mostly practical and at the end of it the student should have acquired some autonomy in using a computer in solving a numerical problem that might occur during a chemist's career. The practicals will teach the student to master the environment available to him (exploitation system, compiler, editor) and to realize by himself concise and efficient programs.

Prerequisite knowledge and skills

Basic mathematics and physics.

Planned learning activities and teaching methods

5 practical lessons hands on the computer.

Mode of delivery (face-to-face ; distance-learning)

Theory classes + practicals.

Recommended or required readings

Notes of the course will be uploaded at the beginning of each lecture.

Assessment methods and criteria

The student will be evaluated on his ability to use a computer to build a simple program that solves a given numerical problem.
The exams consists in a small written part (typically 1h) dealing with the programming language itself, and a practical part, hands on the computer, with a simple numerical problem to solve (same difficulty level as those realized during the practicals).

Work placement(s)

Organizational remarks

Contacts

Alejandro V. Silhanek Département de Physique Université de Liège Bât. B5, R/51 Allée du 6 août, 19 B- 4000 Sart Tilman BELGIUM Tel : 04 366 36 32 Email: asilhanek@uliege.be

Adaptation of teaching commitments following the COVID-19 pandemic for the May-June 2020 session

Teaching methods implemented : distance-learning

Regarding the theoretical part of the course, all the slides as well as a non-exhaustive list of questions likely to be asked during the theoretical exam are available on the myULiege platform. This list of questions appears under the name "Exam-Theorie-examples.pdf". It is requested to take note of these questions and to prepare the answers using slides of the course. We also advise you to widen and supplement your knowledge thanks to different reference books. Your daily work will consist of research work (slides, reference books) and synthesis of your knowledge in order to answer in a complete and precise way the list of questions provided. You can direct all of your questions to the theoretical questions of the course to Prof. Silhanek (asilhanek@uliege.be) specifying in the subject of the email the title of the course and the exercise number.
Regarding the practical part of the course, the four practical work sessions not covered during the face-to-face part of the course will be organized in the form of projects available on myUliege / eCampus. Each project will include an introduction, a theoretical reminder concerning the themes addressed and a set of guided exercises to be carried out. These projects will be written in such a way as to allow all the exercises to be resolved independently using a set of instructions. Concerning the remaining questions, you are asked to write it clearly and precisely in a word file (.docx format) and attach your C ++ codes (.cpp format) clearly commented. This working method will allow you to reflect on the steps taken and write a specific question allowing you to express your misunderstanding on one point or the other of the repetition. These questions can be sent to the following address: thomas.ratz@uliege.be. These projects will be provided to you on a weekly basis to ensure daily work.
 These are measures taken in an exceptional situation. You are however asked to carry out daily / weekly work identical to that carried out during a week of face-to-face lessons. We remain at your disposal for any questions regarding these changes.

Assessment subjects

The computer architecture, representation of numbers in memory Algorithms, variable assignment, conversion type, logical operators, declaration of variables, loops the essentials of the C / C ++ language syntax (pointers, functions, vectors, ...)

Assessment methods

Personalized 3-hour remote written exam which will be sent via the eCampus platform on the date and time of the exam. Each student should send their resolutions (indicating on each document: name / first name / signature) via eCampus or email at the end of the exam. The accepted file format as well as the examination instructions will be communicated to the students beforehand.

Contacts

You can address all of your questions on the theoretical part of the course to Prof. Silhanek (asilhanek@uliege.be) specifying in the subject line the name of the course and the subject. You can address all of your questions on the practical part of the course to Thomas Ratz (thomas.ratz@uliege.be) by specifying in the subject of the email the name of the course and the subject.
A platform for exchange and discussion: "discord" (https://discordapp.com/) is also available for students. It is an online discussion platform where we are connected during the hours associated with rehearsal sessions to answer questions from students in addition to email exchanges.

Adaptation of teaching commitments following the COVID-19 pandemic for the Aug-Sept 2020 session

Assessment subjects

The computer architecture, representation of numbers in memory
Algorithms, variable assignment, conversion type, logical operators, declaration of variables, loops the essentials of the C / C ++ language syntax (pointers, functions, vectors, ...)

Assessment methods

Personalized 3-hour remote written exam which will be sent via the eCampus platform on the date and time of the exam. Each student should send their resolutions (indicating on each document: name / first name / signature) via eCampus or email at the end of the exam. The accepted file format as well as the examination instructions will be communicated to the students beforehand.

Contacts

You can address all of your questions on the theoretical part of the course to Prof. Silhanek (asilhanek@uliege.be) specifying in the subject line the name of the course and the subject. You can address all of your questions on the practical part of the course to Thomas Ratz (thomas.ratz@uliege.be) by specifying in the subject of the email the name of the course and the subject.
A platform for exchange and discussion: "discord" (https://discordapp.com/) is also available for students. It is an online discussion platform where we are connected during the hours associated with rehearsal sessions to answer questions from students in addition to email exchanges.