CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of the constituent elements' chemical potentials within which it is stable, in comparison with competing phases and the elemental forms.
jbuckeridge/cplap
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******************************************************************************** Files contained in the package: 1. Makefile - file to compile the program 2. CPLAP.f90 - CPLAP source code 3. MANUAL.txt - user manual 4. SAMPLE_INPUT - example of input file 5. SAMPLE_RESULTS - matching output file to SAMPLE_INPUT 6. SAMPLE_GRID_0.1 - grid output when a density of 0.1 is chosen 7. SAMPLE_EXTRA_PHASES - example of input file for option 'b' on restart 8. SAMPLE_RESTART_RESULTS - matching output file to option 'b' restart run using SAMPLE_EXTRA_PHASES as input ******************************************************************************** Installation: 1. Edit Makefile to change variable 'FC' to your preferred fortran compiler. 2. Type 'make'. ******************************************************************************** Running CPLAP: Run the executable (type './CPLAP'). There is a sample input: 1. cp SAMPLE_INPUT input.dat 2. ./CPLAP See MANUAL.txt for the input format. (If CPLAP does not find the file 'input.dat', it begins the interactive mode). There is an option to print a grid of points contained within the stability region with a user-specified density - see MANUAL.txt for details. The output 'results.dat' should match 'SAMPLE_RESULTS'. There will also be plot files produced on output (see MANUAL.txt). There is an option to print a grid of points in the stability region, given a grid density (see MANUAL.txt). If a grid density of 0.1 is chosen, the file 'grid.dat' should match 'SAMPLE_GRID_0.1'. ******************************************************************************** Restarting CPLAP: CPLAP can be restarted from a previous run - see MANUAL.txt for details. To restart CPLAP: 1. cp results.dat restart.dat 2. ./CPLAP There are 3 options on restarting - for option (b), additional data can be supplied via an input file called 'extra_phases.dat' - there is a sample file 'SAMPLE_EXTRA_PHASES' To test this: 1. cp results.dat restart.dat 2. cp SAMPLE_EXTRA_PHASES extra_phases.dat 3. ./CPLAP 4. select option 'b' The output is modified appropriately (there will be a 2D plot produced that differs from the one produced on the initial run). The output 'results.dat' should match the file 'SAMPLE_RESTART_RESULTS'. ******************************************************************************** Note (31/01/19): Anyone looking for a nicer 2D plot than that generated by gnuplot? Adam Jackson has written an excellent python script to do so. See: https://github.com/ajjackson/mctools/
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CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of the constituent elements' chemical potentials within which it is stable, in comparison with competing phases and the elemental forms.