From f7bdf128eaa361b021312c0ff94b48a450e4f1b1 Mon Sep 17 00:00:00 2001 From: Christian Negre Date: Wed, 22 Mar 2017 09:35:47 -0600 Subject: [PATCH 1/6] cleaned fix latte --- src/LATTE/fix_latte.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) 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 From 756c8995641e37a84b8407c585f948c6f233147b Mon Sep 17 00:00:00 2001 From: Richard Zamora Date: Thu, 23 Mar 2017 10:01:21 -0600 Subject: [PATCH 2/6] testing simple ci --- .gitlab-ci.yml | 32 ++++++++++++++++++++++++++++++++ 1 file changed, 32 insertions(+) create mode 100644 .gitlab-ci.yml diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml new file mode 100644 index 0000000000..d5cb18c6e8 --- /dev/null +++ b/.gitlab-ci.yml @@ -0,0 +1,32 @@ +image: ubuntu:latest + +before_script: + +# Install Linux Packages: +- apt-get update +- hostname +- pwd +- 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/exaalt/LATTE/ +#- cp ./makefiles/makefile.CHOICES.gfort.lapack.lmp makefile.CHOICES +#- make +# +## Build LAMMPS: +#- cd /builds/exaalt/exaalt/lammps/lib/latte/ +#- cp Makefile.lammps.gfortran Makefile.lammps +#- cd /builds/exaalt/exaalt/lammps/src/ +#- make yes-latte +#- make yes-molecule +#- make serial +# +#script: +# +## Test LAMMPS-LATTE Example: +#- cd /builds/exaalt/exaalt/lammps/examples/latte/ +#- ../../src/lmp_serial -in in.latte.water From 8d793d4223150166213dfab308c341e11cedecce Mon Sep 17 00:00:00 2001 From: Richard Zamora Date: Thu, 23 Mar 2017 10:03:24 -0600 Subject: [PATCH 3/6] testing simple ci, attempt 2 --- .gitlab-ci.yml | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml index d5cb18c6e8..97281e60eb 100644 --- a/.gitlab-ci.yml +++ b/.gitlab-ci.yml @@ -1,13 +1,14 @@ image: ubuntu:latest -before_script: +#before_script: +script: # Install Linux Packages: -- apt-get update -- hostname -- pwd -- export HOME=/builds/exaalt/ -- env + - apt-get update + - hostname + - pwd + - 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 From e5987628577f95992a6437aca2ceea1d6a9cebf2 Mon Sep 17 00:00:00 2001 From: Richard Zamora Date: Thu, 23 Mar 2017 10:04:03 -0600 Subject: [PATCH 4/6] testing simple ci, attempt 3 --- .gitlab-ci.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml index 97281e60eb..189880eae3 100644 --- a/.gitlab-ci.yml +++ b/.gitlab-ci.yml @@ -3,12 +3,13 @@ image: ubuntu:latest #before_script: script: -# Install Linux Packages: + # Install Linux Packages: - apt-get update - hostname - pwd - 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 From 969325bf441453ac12a2931b0f47d4aa6ea9f89f Mon Sep 17 00:00:00 2001 From: Richard Zamora Date: Thu, 23 Mar 2017 10:08:09 -0600 Subject: [PATCH 5/6] testing simple ci, attempt 4 --- .gitlab-ci.yml | 39 ++++++++------------------------------- 1 file changed, 8 insertions(+), 31 deletions(-) diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml index 189880eae3..f44ffb6a70 100644 --- a/.gitlab-ci.yml +++ b/.gitlab-ci.yml @@ -1,34 +1,11 @@ image: ubuntu:latest -#before_script: -script: +test: + script: + # Install Linux Packages: + - apt-get update + - hostname + - pwd + - export HOME=/builds/exaalt/ + - env - # Install Linux Packages: - - apt-get update - - hostname - - pwd - - 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/exaalt/LATTE/ -#- cp ./makefiles/makefile.CHOICES.gfort.lapack.lmp makefile.CHOICES -#- make -# -## Build LAMMPS: -#- cd /builds/exaalt/exaalt/lammps/lib/latte/ -#- cp Makefile.lammps.gfortran Makefile.lammps -#- cd /builds/exaalt/exaalt/lammps/src/ -#- make yes-latte -#- make yes-molecule -#- make serial -# -#script: -# -## Test LAMMPS-LATTE Example: -#- cd /builds/exaalt/exaalt/lammps/examples/latte/ -#- ../../src/lmp_serial -in in.latte.water From df95b2c566e8b50e67d7cbebdb92cbb9f8c6c419 Mon Sep 17 00:00:00 2001 From: Richard Zamora Date: Thu, 23 Mar 2017 22:27:42 -0600 Subject: [PATCH 6/6] testing simple ci, more complex #1 --- .gitlab-ci.yml | 29 +++++++++++++++++++++++++++-- 1 file changed, 27 insertions(+), 2 deletions(-) diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml index f44ffb6a70..67ad4ac722 100644 --- a/.gitlab-ci.yml +++ b/.gitlab-ci.yml @@ -1,11 +1,36 @@ image: ubuntu:latest test: - script: + + before_script: + # Install Linux Packages: - apt-get update - hostname - - pwd - 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