Merge pull request #3 from salrodgom/development

Development: Add LAMMPS features

README.md

@@ -1,8 +1,10 @@
 # FLAMA code:
 ( [F]orcefie[L]d [A]djust[M]ent [A]lgorithm )
 
-This code adjusts interatomic potentials from a reference database of atomic structures and their corresponding DFT energies. For the calculation of energies from atomic positions, it uses the GULP program via an interface. The adjustment of the potentials is done by means of a genetic algorithm. The code has been tested for the calculation of interatomic potentials of perovskites PbCs(Br,I,Cl)3. The calculation of the reference database of energies and geometries was calculated using the VASP code.
+This code adjusts interatomic potentials from a reference database of atomic structures and their corresponding DFT energies. For the calculation of energies from atomic positions, it uses the GULP or LAMMPS program via an interface. The adjustment of the potentials is done by means of a genetic algorithm. The code has been tested for the calculation of interatomic potentials of perovskites PbCs(Br,I,Cl)3 and Pb(MA,FA,Cs)(Br,I)3. The calculation of the reference database of energies and geometries was calculated using the VASP code.
 
 The article can be found published in:
 
-SRG Balestra _et al._, _J. Mater. Chem. A_, **2020**,8, 11824-11836, DOI: [10.1039/D0TA03200J](https://doi.org/10.1039/D0TA03200J) and the preprint in arxiv: [2003.09360](https://arxiv.org/abs/2003.09360).
+SRG Balestra _et al._, _J. Mater. Chem. A_, **2020**,8, 11824-11836, DOI: [10.1039/D0TA03200J](https://doi.org/10.1039/D0TA03200J), arxiv: [2003.09360](https://arxiv.org/abs/2003.09360).
+
+JA. Seijas-Bellido, _et al._, _Preprint in arXiv_, November, **2021**, arxiv: [2111.11918](https://arxiv.org/abs/2111.11918).

src/Makefile

@@ -1,11 +1,10 @@
-dev_FLAGS =
-openmp_FLAG = -fopenmp
-FFLAGS = -ffree-form -march=native -O3 $(openmp_FLAG) $(dev_FLAGS)
+FFLAGS = -ffree-form -march=native -O3 -fopenmp
 PROGRAM = flama.exe
 install:
 	gfortran flama.f90 -o $(PROGRAM) $(FFLAGS)
 all:
 	gfortran flama.f90 -o $(PROGRAM) $(FFLAGS)
-	cp peros_initial.lib peros.lib ; ./$(PROGRAM) < input
+	cp peros_initial.lib peros.lib
+	./$(PROGRAM) < input
 clean:
 	rm -rf $(PROGRAM) *.o *.mod