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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 

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Installation:

1. Edit Makefile to change variable 'FC' to your preferred fortran compiler.
2. Type 'make'.

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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'.

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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'.

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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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BUGFIX (29/10/25):

For restart with option (c), setting a value for a particular chemical potential,
there was a bug in some energies outputted, if the reduced system ended up as a
binary system. That has now been rectified. There was a minor bug, also for (c)
on restart, where the list of limiting inequalities missed out on one, and gave 
the wrong most negative values for the inequalities involving only one element
each. That has also been fixed. Note, these bugs should not have caused errors 
in systems that were not reduced to binary, and even in the latter case, the 
correct energies could have been easily identified, as the correct range was still
found and outputted.

About

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.

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