Initial commit: Version used to generate PhD results

LICENSE

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+MIT License
+
+Copyright (c) 2017 Aaron Hopkinson
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

Makefile

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+FC      = gfortran
+FCFLAGS = -O3 -fopenmp
+LIBS = -lopenblas -lfftw3
+
+vpath %.f90 . 
+
+all: main
+
+main: algor.o cell.o checkpoint.o constants.o eam5.o fourier_interpolation.o fourier_pes.o hash.o geometry.o io.o lj.o md.o pathint.o pes_scan.o phonon.o potential.o singlepoint.o
+
+algor.o: constants.o hash.o io.o
+
+cell.o: constants.o io.o algor.o checkpoint.o
+
+checkpoint.o:	io.o
+
+constants.o: io.o
+
+eam5.o: constants.o cell.o algor.o io.o
+
+fourier_interpolation.o: constants.o io.o
+
+fourier_pes.o: constants.o cell.o fourier_interpolation.o io.o
+
+geometry.o: constants.o cell.o io.o potential.o
+
+hash.o:
+
+io.o: hash.o
+
+lj.o: constants.o io.o cell.o
+
+md.o: constants.o io.o cell.o potential.o algor.o checkpoint.o
+
+pathint.o: constants.o cell.o md.o io.o algor.o checkpoint.o
+
+pes_scan.o: constants.o cell.o io.o potential.o
+
+phonon.o: constants.o cell.o io.o potential.o
+
+potential.o: constants.o cell.o lj.o eam5.o fourier_pes.o io.o
+
+singlepoint.o: constants.o io.o cell.o potential.o geometry.o
+
+%: %.o
+	$(FC) $(FCFLAGS) -o $@ $^ $(LIBS)
+
+%.o: %.f90
+	$(FC) $(FCFLAGS) -c $< $(LIBS)
+
+clea: clean
+
+clena: clean
+
+clean:
+	rm -rf *.o *.mod main

README.md

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+# Spring
+
+Spring is a software package designed to be a simple testbed for atomistic
+simulation methods - with particular emphasis on path integral molecular
+dynamics based methods.
+
+The original focus of this software was to provide an implementation of the
+partially adiabatic centroid molecular dynamics method - where code simplicity
+and reusability (rather than efficiency) should take precedence in any design
+decisions.
+
+## Known issues
+
+The package contains a very rough (half finished) implementation of a lattice
+dynamics code, used to calculate the phonons of a material (through the method
+of finite displacements). This is known to contain bugs and should not be used.
+
+The potentials contained in the `potentials` directory are suspected to be
+incorrect and/or not integrated with the rest of the code.
+
+Due to the current naming convention of modules, this code will not compile
+with Intel Fortran compilers (only tested and known to work with gfortran).
+
+## Requirements
+
+gfortran, LAPACK (OpenBLAS preferred), FFTW3
+
+## Usage
+
+No documentation is currently provided. Please see `inputs/input_keywords` for a
+list of valid keywords to the input file.
+
+Please see `inputs/dft_pes.in` for an example input file.