How can I compile CASTEP in Linux?

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In summary, the individual has been using CASTEP via materials studio but now wants to use it directly in linux. They are unsure how to compile it and have received a disc from darsbury but are having difficulty understanding the readme file. They are seeking help and believe that pre-compiled executables should be included. If not, they can compile it by navigating to the top directory and using the "make" command. The installation script will identify any missing dependencies and provide instructions for obtaining them. They suggest looking for the install-readme file on the Castep website for further guidance.
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castep_nut
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I've been using CASTEP via materials studio but want to use it directly in linux. How do you go about compiling it ? I've got the disc darsbury sent me but teh readme file is inpenetrable. Help would be greatly appreciated. Thanks
 
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I believe pre-compiled executables should be included, but if not or you want to compile it "cd" to the top directory and typing "make" should give you the scripts for different platforms (GNU-like install). It has a number of dependencies but the install script will complain if you don't have them installed and point you to the source of the problem. You can probably find the install-readme file somewhere in the Castep site.
 
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Compiling CASTEP in Linux can be a bit daunting at first, but with the right instructions, it can be easily done. The first step would be to make sure that you have all the necessary dependencies installed on your Linux system. These usually include a Fortran compiler, a C++ compiler, and some additional libraries such as LAPACK and BLAS.

Once you have all the dependencies installed, you can follow the instructions in the readme file provided by Darsbury. This file should outline the steps needed to compile CASTEP on your system. If you are having trouble understanding the instructions, I would recommend reaching out to the CASTEP support team for assistance. They are usually very helpful and can guide you through the process.

Another option would be to search for online tutorials or guides on how to compile CASTEP in Linux. There are many resources available that can provide step-by-step instructions and make the process easier to understand.

I hope this helps and good luck with compiling CASTEP in Linux!
 

1. What is CASTEP and why would I need to compile it in Linux?

CASTEP is a computer program used for simulating and predicting the properties of materials at the atomic scale. It is commonly used in scientific research and industrial applications. Compiling it in Linux allows for efficient and customizable use of the program.

2. What are the system requirements for compiling CASTEP in Linux?

The system requirements for compiling CASTEP in Linux include a Linux operating system, a Fortran compiler (e.g. GNU Fortran or Intel Fortran), the LAPACK and BLAS libraries, and a C compiler (e.g. GNU C or Intel C). It is also recommended to have a large amount of RAM and disk space for optimal performance.

3. How do I compile CASTEP in Linux?

The process of compiling CASTEP in Linux involves downloading the source code, configuring the build options, and then compiling the code using the appropriate compilers and libraries. It is recommended to follow the instructions provided by the CASTEP developers for a successful compilation.

4. Can I use a graphical user interface (GUI) when compiling CASTEP in Linux?

No, CASTEP does not have a GUI and is typically compiled and run through a command line interface. However, there are some third-party tools that provide a GUI for CASTEP, but they may have limitations and may not be officially supported by the developers.

5. Are there any common errors or issues I should be aware of when compiling CASTEP in Linux?

One common issue when compiling CASTEP in Linux is the mismatch of compiler versions. It is important to use the recommended versions of Fortran and C compilers to avoid any compatibility issues. Additionally, setting the correct environment variables and library paths is crucial for a successful compilation.

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