diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml new file mode 100644 index 0000000000..67ad4ac722 --- /dev/null +++ b/.gitlab-ci.yml @@ -0,0 +1,36 @@ +image: ubuntu:latest + +test: + + before_script: + + # Install Linux Packages: + - apt-get update + - hostname + - export HOME=/builds/exaalt/ + - env + - apt-get --yes --force-yes install gfortran libblas-dev liblapack-dev + - apt-get --yes --force-yes install cmake python gcc cmake-data g++ git wget + - apt-get --yes --force-yes install pkg-config python-numpy python3-numpy libopenmpi-dev + + # Build LATTE: + - cd /builds/exaalt/ + - git clone https://github.com/lanl/LATTE.git + - cd LATTE + - cp ./makefiles/makefile.CHOICES.gfort.lapack.lmp makefile.CHOICES + - make + + # Build LAMMPS: + - cd /builds/exaalt/lammps/lib/latte/ + - cp Makefile.lammps.gfortran Makefile.lammps + - cd /builds/exaalt/lammps/src/ + - make yes-latte + - make yes-molecule + - make serial + + script: + + # Test LAMMPS-LATTE Example: + - cd /builds/exaalt/lammps/examples/latte/ + - ../../src/lmp_serial -in in.latte.water + diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp index 43fba416e7..77a186adb9 100644 --- a/src/LATTE/fix_latte.cpp +++ b/src/LATTE/fix_latte.cpp @@ -23,7 +23,7 @@ // should LATTE take triclinic box from LAMMPS // does Coulomb potential = pe[i]/q[i], is it 0 when q = 0 // how will this work for serial/parallel LAMMPS with serial/parallel LATTE -// NOTE: ADD checks for metal units !!!!!!!!!!!!! +// INPORTANT NOTE: ADD checks for metal units !!!!!!!!!!!!! #include #include @@ -261,9 +261,9 @@ void FixLatte::post_force(int vflag) flags[0] = pbcflag; // 1 for fully periodic, 0 for fully non-periodic flags[1] = coulombflag; // 1 for LAMMPS computes Coulombics, 0 for LATTE - flags[2] = eflag_atom; //pe_peratom; // 1 to return per-atom energies, 0 for no - flags[3] = vflag_global; //virial_global; // 1 to return global virial 0 for no - flags[4] = vflag_atom; //virial_peratom; // 1 to return per-atom virial, 0 for no + flags[2] = eflag_atom; // 1 to return per-atom energies, 0 for no + flags[3] = vflag_global; // 1 to return global virial 0 for no + flags[4] = vflag_atom; // 1 to return per-atom virial, 0 for no flags[5] = neighflag; // 1 to pass neighbor list to LATTE, 0 for no // setup LATTE arguments