diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
new file mode 100644
index 0000000000000000000000000000000000000000..67ad4ac722d3f224345520f672e97f19949be954
--- /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/examples/latte/TBparam/bondints.nonortho b/examples/latte/TBparam/bondints.nonortho
new file mode 100644
index 0000000000000000000000000000000000000000..8c1eee76b5a0c7be8fead53d775d988f7709c38c
--- /dev/null
+++ b/examples/latte/TBparam/bondints.nonortho
@@ -0,0 +1,36 @@
+Noints= 34
+Element1 Element2 Kind H0 B1 B2 B3 B4 B5 R1 Rcut H0 B1 B2 B3 B4 B5 R1 Rcut
+N O sss -11.430028 -2.257346 -1.152844 0.000000 0.000000 1.200000 3.500000 4.000000 0.340064 -1.703613 -0.622348 0.036738 -0.040158 1.200000 3.500000 4.000000
+N O sps 11.597479 -1.382001 -0.765170 0.000000 0.000000 1.200000 3.500000 4.000000 -0.370946 -1.040947 -0.931097 0.252441 -0.115450 1.200000 3.500000 4.000000
+O N sps 12.143744 -0.822913 -0.676127 0.000000 0.000000 1.200000 3.500000 4.000000 -0.420014 -1.107918 -0.905594 0.188424 -0.088365 1.200000 3.500000 4.000000
+N O pps 9.465191 -1.082032 -0.769214 0.000000 0.000000 1.200000 3.500000 4.000000 -0.314073 0.499050 -2.914288 2.067657 -0.738439 1.200000 3.500000 4.000000
+N O ppp -4.676789 -2.171480 -0.288002 0.000000 0.000000 1.200000 3.500000 4.000000 0.223937 -1.991867 -0.537630 -0.081270 -0.004130 1.200000 3.500000 4.000000
+C O sss -14.369472 -2.077439 -0.875471 0.000000 0.000000 1.200000 3.500000 4.000000 0.375339 -1.547372 -0.642492 0.020614 -0.026699 1.200000 3.500000 4.000000
+C O sps 9.576296 -1.156217 -0.494803 0.000000 0.000000 1.200000 3.500000 4.000000 -0.373027 -0.776043 -1.019920 0.257539 -0.102838 1.200000 3.500000 4.000000
+O C sps 14.037374 -1.192632 -0.654572 0.000000 0.000000 1.200000 3.500000 4.000000 -0.458068 -1.035067 -0.937868 0.190562 -0.077841 1.200000 3.500000 4.000000
+C O pps 9.331152 -0.718120 -0.822100 0.000000 0.000000 1.200000 3.500000 4.000000 -0.322293 0.795473 -3.476601 2.589965 -0.897800 1.200000 3.500000 4.000000
+C O ppp -5.334367 -2.263939 -0.204910 0.000000 0.000000 1.200000 3.500000 4.000000 0.244570 -1.922717 -0.573671 -0.057280 -0.004108 1.200000 3.500000 4.000000
+C N sss -7.010061 -1.730597 -0.575559 0.000000 0.000000 1.500000 3.500000 4.000000 0.263438 -1.754525 -0.584215 -0.007801 -0.021729 1.500000 3.500000 4.000000
+C N sps 7.543283 -1.293768 -0.624363 0.000000 0.000000 1.500000 3.500000 4.000000 -0.326609 -1.197485 -0.807786 0.134891 -0.084373 1.500000 3.500000 4.000000
+N C sps 9.090970 -1.494255 -0.616711 0.000000 0.000000 1.500000 3.500000 4.000000 -0.337943 -1.335442 -0.769693 0.119373 -0.079493 1.500000 3.500000 4.000000
+C N pps 6.892240 -0.931920 -0.769164 0.000000 0.000000 1.500000 3.500000 4.000000 -0.350240 -0.467439 -1.849316 1.854403 -0.988471 1.500000 3.500000 4.000000
+C N ppp -2.903346 -2.149349 -0.253006 0.000000 0.000000 1.500000 3.500000 4.000000 0.158424 -2.114409 -0.582346 -0.051076 -0.006183 1.500000 3.500000 4.000000
+C C sss -9.404207 -1.363297 -0.507128 0.000000 0.000000 1.400000 3.500000 4.000000 0.346977 -1.519820 -0.570812 -0.013518 -0.015829 1.400000 3.500000 4.000000
+C C sps 8.662429 -1.047410 -0.661999 0.000000 0.000000 1.400000 3.500000 4.000000 -0.400467 -0.984048 -0.853949 0.157178 -0.073381 1.400000 3.500000 4.000000
+C C pps 6.811512 -0.552299 -0.776890 0.000000 0.000000 1.400000 3.500000 4.000000 -0.382417 0.102889 -2.786680 2.646356 -1.134320 1.400000 3.500000 4.000000
+C C ppp -3.550127 -1.925572 -0.132715 0.000000 0.000000 1.400000 3.500000 4.000000 0.214357 -1.948923 -0.578323 -0.034356 -0.007257 1.400000 3.500000 4.000000
+H C sss -9.072577 -1.393093 -0.430611 0.000000 0.000000 1.100000 3.500000 4.000000 0.416003 -1.459596 -0.654874 0.009140 -0.012658 1.100000 3.500000 4.000000
+H C sps 8.176008 -0.985177 -0.427403 0.000000 0.000000 1.100000 3.500000 4.000000 -0.495695 -0.901626 -1.007214 0.189808 -0.057087 1.100000 3.500000 4.000000
+H H sss -9.340000 -1.145903 -0.391777 0.000000 0.000000 0.750000 3.500000 4.000000 0.575007 -1.391261 -0.778831 0.080209 -0.017759 0.750000 3.500000 4.000000
+O O sss -12.737687 -1.851608 -0.666621 0.000000 0.000000 1.200000 3.500000 4.000000 0.296445 -1.911896 -0.663451 0.038054 -0.046608 1.200000 3.500000 4.000000
+O O sps 13.683050 -1.684554 -0.468349 0.000000 0.000000 1.200000 3.500000 4.000000 -0.362143 -1.285274 -0.939591 0.204641 -0.106438 1.200000 3.500000 4.000000
+O O pps 9.460772 -1.211748 -0.581016 0.000000 0.000000 1.200000 3.500000 4.000000 -0.312044 0.121814 -2.519352 1.681266 -0.644566 1.200000 3.500000 4.000000
+O O ppp -4.494595 -2.709223 -0.284124 0.000000 0.000000 1.200000 3.500000 4.000000 0.193010 -2.168462 -0.580629 -0.105104 0.004891 1.200000 3.500000 4.000000
+H O sss -12.230931 -1.808632 -0.421164 0.000000 0.000000 1.000000 3.500000 4.000000 0.404725 -1.702546 -0.707938 0.074904 -0.039922 1.000000 3.500000 4.000000
+H O sps 9.466088 -1.321262 -0.386336 0.000000 0.000000 1.000000 3.500000 4.000000 -0.447660 -0.952979 -1.163537 0.400616 -0.156965 1.000000 3.500000 4.000000
+N N sss -7.710330 -2.365312 -0.525527 0.000000 0.000000 1.500000 3.500000 4.000000 0.231654 -1.879002 -0.572765 -0.004579 -0.031106 1.500000 3.500000 4.000000
+N N sps 8.222314 -1.612118 -0.690081 0.000000 0.000000 1.500000 3.500000 4.000000 -0.305271 -1.385158 -0.751032 0.114531 -0.090839 1.500000 3.500000 4.000000
+N N pps 7.178570 -1.176467 -0.571049 0.000000 0.000000 1.500000 3.500000 4.000000 -0.324668 -0.547805 -1.638658 1.495168 -0.827868 1.500000 3.500000 4.000000
+N N ppp -2.829344 -2.408049 -0.387709 0.000000 0.000000 1.500000 3.500000 4.000000 0.142909 -2.162036 -0.571942 -0.071640 -0.004682 1.500000 3.500000 4.000000
+H N sss -12.095890 -1.519057 -0.277247 0.000000 0.000000 1.000000 3.500000 4.000000 0.446693 -1.500463 -0.657448 0.065741 -0.037004 1.000000 3.500000 4.000000
+H N sps 9.851338 -1.231616 -0.370836 0.000000 0.000000 1.000000 3.500000 4.000000 -0.501530 -0.785734 -1.123232 0.394878 -0.148501 1.000000 3.500000 4.000000
diff --git a/examples/latte/TBparam/electrons.dat b/examples/latte/TBparam/electrons.dat
new file mode 100644
index 0000000000000000000000000000000000000000..c38fd23ce2f14714266e8deb6a10603b7b2e063a
--- /dev/null
+++ b/examples/latte/TBparam/electrons.dat
@@ -0,0 +1,7 @@
+Noelem= 5
+Element basis Numel Es Ep Ed Ef Mass HubbardU Wss Wpp Wdd Wff
+N sp 5.0 -18.58 -7.09 0.0 0.0 14.0067 15.93 0.0 -0.6950 0.0 0.0
+O sp 6.0 -23.96 -9.02 0.0 0.0 15.9994 12.15 0.0 -0.7577 0.0 0.0
+H s 1.0 -6.35 0.0 0.0 0.0 1.0079 12.85 -1.7937 0.0 0.0 0.0
+C sp 4.0 -13.75 -5.28 0.0 0.0 12.01 10.0 0.0 -0.621 0.0 0.0
+Ti sd 4.0 -5.5 0.0 -3.0 0.0 47.867 10.0 0.0 0.0 0.0 0.0
\ No newline at end of file
diff --git a/examples/latte/TBparam/ppots.nonortho b/examples/latte/TBparam/ppots.nonortho
new file mode 100644
index 0000000000000000000000000000000000000000..1b9b66c0a1a1f28fac9c310ee2011b06406f0b9c
--- /dev/null
+++ b/examples/latte/TBparam/ppots.nonortho
@@ -0,0 +1,12 @@
+Nopps= 10
+Ele1 Ele2 A0 A1 A2 A3 A4 A5 A6 C R1 Rcut
+N O 13.182426 20.050322 -46.806321 38.206953 -12.319656 0.000000 0.000000 0.000000 1.600000 1.700000
+C N 88.953762 10.294988 -27.706877 22.101434 -6.836438 0.000000 0.000000 0.000000 1.600000 1.700000
+C O 0.944093 30.116337 -59.608215 45.107654 -13.178839 0.000000 0.000000 0.000000 1.600000 1.700000
+C H 104.889589 3.971095 -23.823043 26.408093 -11.317522 0.000000 0.000000 0.000000 1.200000 1.300000
+C C 3.962931 24.467772 -51.156024 39.031644 -11.342979 0.000000 0.000000 0.000000 1.600000 1.700000
+H H 38.512100 3.887860 -37.769100 57.083500 -34.512200 0.000000 0.000000 0.000000 0.900000 1.000000
+N N 43.228899 15.004605 -36.621777 29.234888 -8.912743 0.000000 0.000000 0.000000 1.600000 1.700000
+N H 0.625470 28.081241 -63.414297 53.286361 -17.352234 0.000000 0.000000 0.000000 1.300000 1.400000
+O O 10.999870 19.303033 -45.747853 37.946431 -11.935755 0.000000 0.000000 0.000000 1.500000 1.600000
+O H 0.481176 33.175383 -81.158683 74.935408 -26.792315 0.000000 0.000000 0.000000 1.200000 1.300000
diff --git a/examples/latte/data.sucrose_non_opt.lmp b/examples/latte/data.sucrose_non_opt.lmp
new file mode 100644
index 0000000000000000000000000000000000000000..a96a19eddbcef875a453a568d6d0deea485f4809
--- /dev/null
+++ b/examples/latte/data.sucrose_non_opt.lmp
@@ -0,0 +1,63 @@
+ LAMMPS Description
+
+ 45 atoms
+
+ 3 atom types
+
+ 0.0000000000000000 18.917000000000002 xlo xhi
+ 0.0000000000000000 17.350999999999999 ylo yhi
+ 0.0000000000000000 15.472000000000000 zlo zhi
+
+ Masses
+
+ 1 15.994915008544922
+ 2 12.000000000000000
+ 3 1.0078250169754028
+
+ Atoms
+
+ 1 1 1 0.0 11.47359 7.39174 7.26456
+ 2 1 2 0.0 12.66159 8.24474 7.53356
+ 3 1 3 0.0 13.49759 7.72474 7.00656
+ 4 1 2 0.0 12.92859 8.18374 9.02956
+ 5 1 1 0.0 13.69659 9.10274 10.46556
+ 6 1 2 0.0 12.83959 10.10474 6.64056
+ 7 1 3 0.0 13.24359 10.33074 7.58456
+ 8 1 1 0.0 13.17359 9.67874 5.60956
+ 9 1 2 0.0 11.20559 10.26374 6.86456
+ 10 1 3 0.0 11.22159 11.15674 6.18156
+ 11 1 1 0.0 10.78559 10.69674 8.19156
+ 12 1 2 0.0 10.23459 9.20474 6.34356
+ 13 1 3 0.0 9.23359 9.62574 6.11656
+ 14 1 1 0.0 10.73959 8.65074 5.08856
+ 15 1 2 0.0 10.18759 8.08774 7.38056
+ 16 1 3 0.0 10.03259 8.49174 8.42656
+ 17 1 1 0.0 9.22959 7.03374 7.08156
+ 18 1 2 0.0 7.79359 7.27874 7.34356
+ 19 1 1 0.0 7.44259 8.64274 6.96956
+ 20 1 2 0.0 7.01059 9.43674 8.13856
+ 21 1 3 0.0 5.95059 9.74974 7.96256
+ 22 1 2 0.0 7.08359 8.51474 9.35656
+ 23 1 3 0.0 8.19359 8.08474 9.80956
+ 24 1 1 0.0 5.86059 8.56174 10.14056
+ 25 1 2 0.0 7.34259 7.10674 8.80356
+ 26 1 3 0.0 6.37259 6.54074 8.80556
+ 27 1 1 0.0 8.32159 6.38474 9.58156
+ 28 1 2 0.0 7.89859 10.67174 8.17156
+ 29 1 1 0.0 6.06859 12.11474 7.59256
+ 30 1 2 0.0 7.47359 7.05174 5.99256
+ 31 1 1 0.0 5.66359 6.54374 6.50656
+ 32 1 3 0.0 12.00659 8.11374 9.61556
+ 33 1 3 0.0 13.35859 7.21774 9.30856
+ 34 1 3 0.0 13.67759 8.46774 11.22956
+ 35 1 3 0.0 12.44459 9.34474 5.00556
+ 36 1 3 0.0 11.54859 11.18274 8.59756
+ 37 1 3 0.0 11.00959 7.71574 5.30056
+ 38 1 3 0.0 5.09459 8.45474 9.52056
+ 39 1 3 0.0 7.92859 6.23074 10.47756
+ 40 1 3 0.0 8.53259 10.62974 7.23156
+ 41 1 3 0.0 8.58159 10.63874 9.05856
+ 42 1 3 0.0 6.42359 13.37374 7.86056
+ 43 1 3 0.0 7.58559 6.90074 4.62256
+ 44 1 3 0.0 7.35159 5.27974 6.61456
+ 45 1 3 0.0 5.22759 6.18974 5.69256
diff --git a/examples/latte/data.water b/examples/latte/data.water
new file mode 100644
index 0000000000000000000000000000000000000000..1a1e4d9e0bea7eb415212a7944f8e872e77508e7
--- /dev/null
+++ b/examples/latte/data.water
@@ -0,0 +1,41 @@
+ LAMMPS Description
+
+ 24 atoms
+
+ 2 atom types
+
+ 0.0000000000000000 6.2670000000000003 xlo xhi
+ 0.0000000000000000 6.2670000000000003 ylo yhi
+ 0.0000000000000000 6.2670000000000003 zlo zhi
+
+ Masses
+
+ 1 15.994915008544922
+ 2 1.0078250169754028
+
+ Atoms
+
+ 1 1 1 0.0 3.08800 3.70000 3.12400
+ 2 1 2 0.0 4.05800 3.70000 3.12400
+ 3 1 2 0.0 2.76400 3.13200 3.84100
+ 4 1 1 0.0 2.47000 0.39000 1.36000
+ 5 1 2 0.0 1.54000 0.37000 1.73000
+ 6 1 2 0.0 2.48000 0.00000 0.44000
+ 7 1 1 0.0 1.99300 0.41700 5.25000
+ 8 1 2 0.0 2.39300 1.32700 5.16000
+ 9 1 2 0.0 0.99300 0.49700 5.31000
+ 10 1 1 0.0 2.05300 6.09700 3.48000
+ 11 1 2 0.0 2.12300 5.20700 3.02000
+ 12 1 2 0.0 1.11300 0.17000 3.40000
+ 13 1 1 0.0 4.90000 5.37700 2.14000
+ 14 1 2 0.0 5.51000 6.17700 2.18000
+ 15 1 2 0.0 3.95000 5.68700 2.21000
+ 16 1 1 0.0 0.92000 3.82700 0.56000
+ 17 1 2 0.0 0.00000 3.54700 0.27000
+ 18 1 2 0.0 1.23000 4.59700 0.00000
+ 19 1 1 0.0 0.89000 2.03700 3.41000
+ 20 1 2 0.0 0.72000 2.86700 2.87000
+ 21 1 2 0.0 1.79000 1.66700 3.19000
+ 22 1 1 0.0 4.45000 4.61700 5.43000
+ 23 1 2 0.0 4.75000 3.89700 4.81000
+ 24 1 2 0.0 4.06000 4.21700 6.26000
diff --git a/examples/latte/in.latte.sucrose.min b/examples/latte/in.latte.sucrose.min
new file mode 100644
index 0000000000000000000000000000000000000000..9513af9ac64e5c0461b9c87f8824aa4508dd2ba3
--- /dev/null
+++ b/examples/latte/in.latte.sucrose.min
@@ -0,0 +1,43 @@
+# simple water model with LATTE
+
+units metal
+atom_style full
+atom_modify sort 0 0.0 # turn off sorting of the coordinates
+
+read_data data.sucrose_non_opt.lmp
+
+# replicate system if requested
+
+variable x index 1
+variable y index 1
+variable z index 1
+
+variable nrep equal v_x*v_y*v_z
+if "${nrep} > 1" then "replicate $x $y $z"
+
+# initialize system
+
+velocity all create 0.0 87287 loop geom
+
+pair_style zero 1.0
+pair_coeff * *
+
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+timestep 0.00025
+
+fix 1 all nve
+
+fix 2 all latte NULL
+fix_modify 2 energy yes
+
+thermo_style custom step temp pe etotal
+
+# minimization
+
+thermo 1
+min_style cg
+min_modify dmax 0.1
+min_modify line quadratic
+minimize 1.0e-6 1.0e-6 10000 10000
diff --git a/examples/latte/in.latte.water b/examples/latte/in.latte.water
new file mode 100644
index 0000000000000000000000000000000000000000..1ab9fcaafe18f739332d29fd338095bef5aaa8d3
--- /dev/null
+++ b/examples/latte/in.latte.water
@@ -0,0 +1,40 @@
+# simple water model with LATTE
+
+units metal
+atom_style full
+atom_modify sort 0 0.0 # turn off sorting of the coordinates
+
+read_data data.water
+
+# replicate system if requested
+
+variable x index 1
+variable y index 1
+variable z index 1
+
+variable nrep equal v_x*v_y*v_z
+if "${nrep} > 1" then "replicate $x $y $z"
+
+# initialize system
+
+velocity all create 0.0 87287 loop geom
+
+pair_style zero 1.0
+pair_coeff * *
+
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+timestep 0.00025
+
+fix 1 all nve
+
+fix 2 all latte NULL
+fix_modify 2 energy yes
+
+thermo_style custom step temp pe etotal
+
+# dynamics
+
+thermo 10
+run 100
diff --git a/examples/latte/in.latte.water.min b/examples/latte/in.latte.water.min
new file mode 100644
index 0000000000000000000000000000000000000000..5bf261547a9db5b7408e33c7d3316b2b12dad4f2
--- /dev/null
+++ b/examples/latte/in.latte.water.min
@@ -0,0 +1,41 @@
+# simple water model with LATTE
+
+units metal
+atom_style full
+atom_modify sort 0 0.0 # turn off sorting of the coordinates
+
+read_data data.water
+
+# replicate system if requested
+
+variable x index 1
+variable y index 1
+variable z index 1
+
+variable nrep equal v_x*v_y*v_z
+if "${nrep} > 1" then "replicate $x $y $z"
+
+# initialize system
+
+velocity all create 0.0 87287 loop geom
+
+pair_style zero 1.0
+pair_coeff * *
+
+neighbor 1.0 bin
+neigh_modify every 1 delay 0 check yes
+
+timestep 0.00025
+
+fix 1 all nve
+
+fix 2 all latte NULL
+fix_modify 2 energy yes
+
+thermo_style custom step temp pe etotal
+
+# minimization
+
+thermo 1
+min_style fire
+minimize 1.0e-9 1.0e-9 1000 1000
diff --git a/examples/latte/latte.in b/examples/latte/latte.in
new file mode 100644
index 0000000000000000000000000000000000000000..0790317a5d8ca152981032cf8d067d16013a6a4a
--- /dev/null
+++ b/examples/latte/latte.in
@@ -0,0 +1,39 @@
+LATTE INPUT FILE
+================
+#This input file resumes the content of MDcontroller and TBparam/control.in
+#The parser will only read it if it's present inside the running folder.
+#In case this file is not present Latte will read the two files as original.
+#The order of the kewords is not important in this file.
+#To get a full description of these keywords please see:
+## https://github.com/lanl/LATTE/blob/master/Manual/LATTE_manual.pdf
+
+#General controls
+CONTROL{
+ xControl= 1
+ BASISTYPE= NONORTHO
+ COORDSFILE= "./coords.dat"
+ KBT= 0.0
+ ENTROPYKIND= 1
+ PPOTON= 1
+ SPINON= 0 SPINTOL= 1.0e-4
+ ELECTRO= 1 ELECMETH= 0 ELEC_QTOL= 1.0e-8
+ MAXSCF= 450
+ BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL
+ FULLQCONV= 1 QITER= 3
+ QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25
+ SPARSEON= 1 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4
+ MSPARSE= 1500
+ RELAX= 0 RELAXTYPE= SD MAXITER= 100000 RLXFTOL= 0.0000001
+ SKIN= 1.0
+ CHARGE= 0
+ XBO= 1
+ XBODISON= 1
+ XBODISORDER= 5
+ KON= 0
+}
+
+#Controls for QMD (if using lammps MAXITER must be set to -1)
+MDCONTROL{
+ MAXITER= -1
+}
+
diff --git a/lib/latte/Makefile.lammps.gfortran b/lib/latte/Makefile.lammps.gfortran
new file mode 100644
index 0000000000000000000000000000000000000000..fa6a44869f85e92baa03d3138b1d8761d80e993f
--- /dev/null
+++ b/lib/latte/Makefile.lammps.gfortran
@@ -0,0 +1,27 @@
+# Settings that the LAMMPS build will import when this package is installed
+# Change all the flags and paths accordingly
+# If using PROGRESS/BML set PROGRESS to ON
+# For more information about these libraries see:
+# BML: https://github.com/qmmd/bml
+# PROGRESS: https://github.com/losalamos/qmd-progress
+# METIS: http://glaros.dtc.umn.edu/gkhome/metis/metis/download
+
+latte_PATH = ${HOME}/LATTE
+progress_PATH = ${HOME}/qmd-progress
+bml_PATH = ${HOME}/bml
+metis_PATH = ${HOME}/Programs/metis-5.1.0
+
+latte_SYSINC = -I${latte_PATH}/src -I${bml_PATH}/install/include -I${progress_PATH}/install/include
+
+#latte_SYSLIB = -fopenmp ${latte_PATH}/src/latte_c_bind.o ${latte_PATH}/liblatte.a -lgfortran \
+# -lm -Wl,--no-as-needed -L${MKLROOT}/lib/intel64 -lmkl_lapack95_lp64 -lmkl_gf_lp64 \
+# -lmkl_gnu_thread -lmkl_core -lmkl_gnu_thread -lmkl_core -ldl -lpthread -lm
+
+latte_SYSLIB = -fopenmp ${latte_PATH}/src/latte_c_bind.o ${latte_PATH}/liblatte.a -lgfortran \
+ -llapack -lblas
+
+# Uncomment the following line to use PROGRESS/BML and metis.
+#latte_SYSLIB += -L${progress_PATH}/install/lib -lprogress -L${bml_PATH}/install/lib -lbml
+#latte_SYSLIB += -L${metis_PATH}/install -lmetis
+
+
diff --git a/lib/latte/Makefile.lammps.gfortran.dev b/lib/latte/Makefile.lammps.gfortran.dev
new file mode 100644
index 0000000000000000000000000000000000000000..b2876f9777d6b6528b5b702873aa79b78ef193ff
--- /dev/null
+++ b/lib/latte/Makefile.lammps.gfortran.dev
@@ -0,0 +1,27 @@
+# Settings that the LAMMPS build will import when this package is installed
+# Change all the flags and paths accordingly
+# If using PROGRESS/BML set PROGRESS to ON
+# For more information about these libraries see:
+# BML: https://github.com/qmmd/bml
+# PROGRESS: https://github.com/losalamos/qmd-progress
+# METIS: http://glaros.dtc.umn.edu/gkhome/metis/metis/download
+
+latte_PATH = ${HOME}/LATTE_dev
+progress_PATH = ${HOME}/qmd-progress
+bml_PATH = ${HOME}/bml
+metis_PATH = ${HOME}/Programs/metis-5.1.0
+
+latte_SYSINC = -I${latte_PATH}/src -I${bml_PATH}/install/include -I${progress_PATH}/install/include
+
+#latte_SYSLIB = -fopenmp ${latte_PATH}/src/latte_c_bind.o ${latte_PATH}/liblatte.a -lgfortran \
+# -lm -Wl,--no-as-needed -L${MKLROOT}/lib/intel64 -lmkl_lapack95_lp64 -lmkl_gf_lp64 \
+# -lmkl_gnu_thread -lmkl_core -lmkl_gnu_thread -lmkl_core -ldl -lpthread -lm
+
+latte_SYSLIB = -fopenmp ${latte_PATH}/src/latte_c_bind.o ${latte_PATH}/liblatte.a -lgfortran \
+ -llapack -lblas
+
+# Uncomment the following line to use PROGRESS/BML and metis.
+latte_SYSLIB += -L${progress_PATH}/install/lib -lprogress -L${bml_PATH}/install/lib -lbml
+#latte_SYSLIB += -L${metis_PATH}/install -lmetis
+
+
diff --git a/lib/latte/Makefile.lammps.ifort b/lib/latte/Makefile.lammps.ifort
new file mode 100644
index 0000000000000000000000000000000000000000..af622dfbd21e5bcec28c5420644e25ed96918bbb
--- /dev/null
+++ b/lib/latte/Makefile.lammps.ifort
@@ -0,0 +1,29 @@
+# Settings that the LAMMPS build will import when this package is installed
+# Change all the flags and paths accordingly
+# If using PROGRESS/BML set PROGRESS to ON
+# For more information about these libraries see:
+# BML: https://github.com/qmmd/bml
+# PROGRESS: https://github.com/losalamos/qmd-progress
+# METIS: http://glaros.dtc.umn.edu/gkhome/metis/metis/download
+
+latte_PATH = ${HOME}/LATTE
+progress_PATH = ${HOME}/qmd-progress
+bml_PATH = ${HOME}/bml
+metis_PATH = ${HOME}/Programs/metis-5.1.0
+
+latte_SYSINC = -I${latte_PATH}/src -I${bml_PATH}/install/include -I${progress_PATH}/install/include
+latte_SYSLIB = -openmp ${latte_PATH}/src/latte_c_bind.o ${latte_PATH}/liblatte.a \
+ -lifcore -lsvml -lompstub -limf -L${MKLROOT}/lib/intel64 -lmkl_lapack95_lp64 -lmkl_intel_lp64 \
+ -lmkl_intel_thread -lmkl_core -lmkl_intel_thread -lpthread -openmp -O0 \
+
+# Alternative linking line
+#latte_SYSLIB = -qopenmp ${latte_PATH}/src/latte_c_bind.o ${latte_PATH}/liblatte.a \
+# -L${MKLROOT}/lib/intel64 -lifcore -lsvml -lifport -mkl=parallel -lpthread -qopenmp -O0 \
+
+# Uncomment the following line to use PROGRESS/BML
+#latte_SYSLIB += -L${progress_PATH}/install/lib -lprogress -L${bml_PATH}/install/lib -lbml -L${metis_PATH}/install -lmetis
+# Uncomment the following line to use PROGRESS/BML
+latte_SYSLIB += -L${progress_PATH}/install/lib -lprogress -L${bml_PATH}/install/lib -lbml -L${metis_PATH}/install -lmetis
+
+
+latte_SYSPATH = -L/opt/intel/composer_xe_2013_sp1.2.144/compiler/lib/intel64
diff --git a/lib/latte/README b/lib/latte/README
new file mode 100644
index 0000000000000000000000000000000000000000..4166d03166dd8c91e729d1622d666e596c9d8dce
--- /dev/null
+++ b/lib/latte/README
@@ -0,0 +1,43 @@
+This directory contains build settings for the LATTE library which
+is required to use the LATTE package and its fix latte command in a
+LAMMPS input script.
+
+Information about the LATTE DFTB code can be found at:
+https://github.com/losalamos/LATTE
+
+The LATTE development effort is led by Marc Cawkwell and
+Anders Niklasson at Los Alamos National Laboratory.
+
+To download, build, and install LATTE as a library on your system,
+follow these steps:
+
+- Download or clone the LATTE source code from:
+ https://github.com/losalamos/LATTE.
+
+- Modify the makefile.CHOICES according to your system architecture
+ and compilers.
+
+- Set the MAKELIB flag to ON in makefile.CHOICES and finally, build the
+ code with the make command.
+
+Note that if you unpack and build LATTE in this directory and you
+download a new LAMMPS tarball, the files you have added here will be
+lost. So you likely want to build it somewhere else. The recommended
+place is the home directory.
+
+To build LAMMPS with the LATTE library you should follow the following
+instructions:
+
+- copy makefile.lammps.* to makefile.lammps in the /lammps/lib/latte directory.
+
+- Change the path, flags and compilers on the makefile.lammps according
+ to your compilers, architecture and the LATTE location.
+
+- Finally, you should execute the following commands:
+ $ cd lammps/src
+ $ make yes-latte
+ $ make g++ (or whatever target you wish)
+
+Note that the Makefile.lammps file in this directory is required to
+allow the LAMMPS build to find the necessary LATTE files. You should
+not normally need to edit this file.
diff --git a/src/LATTE/Install.sh b/src/LATTE/Install.sh
new file mode 100644
index 0000000000000000000000000000000000000000..2fb34096c8ff2790ba782e196251e8f07cbaf678
--- /dev/null
+++ b/src/LATTE/Install.sh
@@ -0,0 +1,67 @@
+# Install/unInstall package files in LAMMPS
+# mode = 0/1/2 for uninstall/install/update
+
+mode=$1
+
+# enforce using portable C locale
+LC_ALL=C
+export LC_ALL
+
+# arg1 = file, arg2 = file it depends on
+
+action () {
+ if (test $mode = 0) then
+ rm -f ../$1
+ elif (! cmp -s $1 ../$1) then
+ if (test -z "$2" || test -e ../$2) then
+ cp $1 ..
+ if (test $mode = 2) then
+ echo " updating src/$1"
+ fi
+ fi
+ elif (test -n "$2") then
+ if (test ! -e ../$2) then
+ rm -f ../$1
+ fi
+ fi
+}
+
+# all package files with no dependencies
+
+for file in *.cpp *.h; do
+ action $file
+done
+
+# edit 2 Makefile.package files to include/exclude package info
+
+if (test $1 = 1) then
+
+ if (test -e ../Makefile.package) then
+ sed -i -e 's/[^ \t]*latte[^ \t]* //' ../Makefile.package
+ sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/latte |' ../Makefile.package
+ sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/latte |' ../Makefile.package
+ #sed -i -e 's|^PKG_LIB =[ \t]*|&-llatte |' ../Makefile.package
+ sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(latte_SYSINC) |' ../Makefile.package
+ sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(latte_SYSLIB) |' ../Makefile.package
+ sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(latte_SYSPATH) |' ../Makefile.package
+ fi
+
+ if (test -e ../Makefile.package.settings) then
+ sed -i -e '/^include.*latte.*$/d' ../Makefile.package.settings
+ # multiline form needed for BSD sed on Macs
+ sed -i -e '4 i \
+include ..\/..\/lib\/latte\/Makefile.lammps
+' ../Makefile.package.settings
+ fi
+
+elif (test $1 = 0) then
+
+ if (test -e ../Makefile.package) then
+ sed -i -e 's/[^ \t]*latte[^ \t]* //' ../Makefile.package
+ fi
+
+ if (test -e ../Makefile.package.settings) then
+ sed -i -e '/^include.*latte.*$/d' ../Makefile.package.settings
+ fi
+
+fi
diff --git a/src/LATTE/README b/src/LATTE/README
new file mode 100644
index 0000000000000000000000000000000000000000..e82480c865d350322f9095ed5be7893bcef8e981
--- /dev/null
+++ b/src/LATTE/README
@@ -0,0 +1,28 @@
+This package provides a fix latte command which is a wrapper on the
+LATTE DFTB code, so that molecular dynamics can be run with LAMMPS
+using density-functional tight-binding quantum forces calculated by
+LATTE. More information on LATTE can be found at "web site". Its
+authors are Anders Niklasson, etc at LANL.
+
+Using this package requires the LATTE code to be downloaded and built
+as a library on your system. The library can be downloaded and built
+in lib/latte or elsewhere on your system, which must be done before
+building LAMMPS with this package. Details of the download, build, and
+install process for LATTE are given in the lib/latte/README file, and
+scripts are provided to help automate the process.
+
+Also see the LAMMPS manual for general information on building LAMMPS
+with external libraries. The settings in the Makefile.lammps file in
+lib/latte must be correct for LAMMPS to build correctly with this
+package installed. However, the default settings should be correct in
+most cases and the Makefile.lammps file usually will not need to be
+changed.
+
+Once you have successfully built LAMMPS with this package and the
+LATTE library you can test it using an input file from the examples
+dir:
+
+./lmp_serial < lammps/examples/latte/in.latte
+
+This pair style was written in collaboration with the LATTE
+developers.
diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..a35318bc3a0ce89d9c590cf88741586575672d1a
--- /dev/null
+++ b/src/LATTE/fix_latte.cpp
@@ -0,0 +1,343 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+// NOTES on possible future issues:
+// LATTE compute and return 6-value virial tensor
+// can LATTE compute per-atom energy and per-atom virial
+// for minimize, what about charge DOFs
+// implement charge DOF integration
+// pass neighbor list to LATTE: half or full
+// will we ever auto-adjust the timestep in reset_dt()
+// could pass an input file to LATTE, specified in LAMMPS input script
+// what units options can LAMMPS be using
+// 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
+// INPORTANT NOTE: ADD checks for metal units !!!!!!!!!!!!!
+
+#include <stdio.h>
+#include <string.h>
+#include "fix_latte.h"
+#include "atom.h"
+#include "comm.h"
+#include "update.h"
+#include "neighbor.h"
+#include "domain.h"
+#include "force.h"
+#include "neigh_request.h"
+#include "neigh_list.h"
+#include "modify.h"
+#include "compute.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+extern "C" {
+ void latte(int *, int *, double *, int *, int *,
+ double *, double *, double *, double *,
+ double *, double *, double *, int*,
+ double *, double *, double *, double * );
+}
+
+#define INVOKED_PERATOM 8
+
+/* ---------------------------------------------------------------------- */
+
+FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) :
+ Fix(lmp, narg, arg)
+{
+ if (narg != 4) error->all(FLERR,"Illegal fix latte command");
+
+ if (comm->nprocs != 1)
+ error->all(FLERR,"Fix latte currently runs only in serial");
+
+ scalar_flag = 1;
+ global_freq = 1;
+ extscalar = 1;
+ virial_flag = 1;
+
+ // store ID of compute pe/atom used to generate Coulomb potential for LATTE
+ // NULL means LATTE will compute Coulombic potential
+
+ coulomb = 0;
+ id_pe = NULL;
+
+ if (strcmp(arg[3],"NULL") != 0) {
+ coulomb = 1;
+
+ int n = strlen(arg[3]) + 1;
+ id_pe = new char[n];
+ strcpy(id_pe,arg[3]);
+
+ int ipe = modify->find_compute(id_pe);
+ if (ipe < 0) error->all(FLERR,"Could not find fix latte compute ID");
+ if (modify->compute[ipe]->peatomflag == 0)
+ error->all(FLERR,"Fix latte compute ID does not compute pe/atom");
+ }
+
+ // initializations
+
+ nmax = 0;
+ qpotential = NULL;
+ flatte = NULL;
+
+ latte_energy = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixLatte::~FixLatte()
+{
+ delete [] id_pe;
+ memory->destroy(qpotential);
+ memory->destroy(flatte);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixLatte::setmask()
+{
+ int mask = 0;
+ //mask |= INITIAL_INTEGRATE;
+ //mask |= FINAL_INTEGRATE;
+ mask |= PRE_REVERSE;
+ mask |= POST_FORCE;
+ mask |= MIN_POST_FORCE;
+ mask |= THERMO_ENERGY;
+ return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLatte::init()
+{
+ // error checks
+
+ if (domain->dimension == 2)
+ error->all(FLERR,"Fix latte requires 3d problem");
+
+ if (coulomb) {
+ if (atom->q_flag == 0 || force->pair == NULL || force->kspace == NULL)
+ error->all(FLERR,"Fix latte cannot compute Coulombic potential");
+
+ int ipe = modify->find_compute(id_pe);
+ if (ipe < 0) error->all(FLERR,"Could not find fix latte compute ID");
+ c_pe = modify->compute[ipe];
+ }
+
+ // must be fully periodic or fully non-periodic
+
+ if (domain->nonperiodic == 0) pbcflag = 1;
+ else if (!domain->xperiodic && !domain->yperiodic && !domain->zperiodic)
+ pbcflag = 0;
+ else error->all(FLERR,"Fix latte requires 3d simulation");
+
+ // create qpotential & flatte if needed
+ // for now, assume nlocal will never change
+
+ if (coulomb && qpotential == NULL) {
+ memory->create(qpotential,atom->nlocal,"latte:qpotential");
+ memory->create(flatte,atom->nlocal,3,"latte:flatte");
+ }
+
+ /*
+ // warn if any integrate fix comes after this one
+ // is it actually necessary for q(n) update to come after x,v update ??
+
+ int after = 0;
+ int flag = 0;
+ for (int i = 0; i < modify->nfix; i++) {
+ if (strcmp(id,modify->fix[i]->id) == 0) after = 1;
+ else if ((modify->fmask[i] & INITIAL_INTEGRATE) && after) flag = 1;
+ }
+ if (flag && comm->me == 0)
+ error->warning(FLERR,"Fix latte should come after all other "
+ "integration fixes");
+ */
+
+ /*
+ // need a full neighbor list
+ // could we use a half list?
+ // perpetual list, built whenever re-neighboring occurs
+
+ int irequest = neighbor->request(this,instance_me);
+ neighbor->requests[irequest]->pair = 0;
+ neighbor->requests[irequest]->fix = 1;
+ neighbor->requests[irequest]->half = 0;
+ neighbor->requests[irequest]->full = 1;
+ */
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLatte::init_list(int id, NeighList *ptr)
+{
+ // list = ptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLatte::setup(int vflag)
+{
+ post_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLatte::min_setup(int vflag)
+{
+ post_force(vflag);
+}
+
+/* ----------------------------------------------------------------------
+ integrate electronic degrees of freedom
+------------------------------------------------------------------------- */
+
+void FixLatte::initial_integrate(int vflag) {}
+
+/* ----------------------------------------------------------------------
+ store eflag, so can use it in post_force to tally per-atom energies
+------------------------------------------------------------------------- */
+
+void FixLatte::pre_reverse(int eflag, int vflag)
+{
+ eflag_caller = eflag;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLatte::post_force(int vflag)
+{
+ int eflag = eflag_caller;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ // else evflag = 0;
+ else evflag = eflag_global = vflag_global = eflag_atom = vflag_atom = 0;
+
+ // compute Coulombic potential = pe[i]/q[i]
+ // invoke compute pe/atom
+ // wrap with clear/add and trigger pe/atom calculation every step
+
+ if (coulomb) {
+ modify->clearstep_compute();
+
+ if (!(c_pe->invoked_flag & INVOKED_PERATOM)) {
+ c_pe->compute_peratom();
+ c_pe->invoked_flag |= INVOKED_PERATOM;
+ }
+
+ modify->addstep_compute(update->ntimestep+1);
+
+ double *pe = c_pe->vector_atom;
+ double *q = atom->q;
+ int nlocal = atom->nlocal;
+
+ for (int i = 0; i < nlocal; i++)
+ if (q[i]) qpotential[i] = pe[i]/q[i];
+ else qpotential[i] = 0.0;
+ }
+
+ // hardwire these unsupported flags for now
+
+ int coulombflag = 0;
+ // pe_peratom = 0;
+ // virial_global = 1; // set via vflag_global at some point
+ // virial_peratom = 0;
+ neighflag = 0;
+
+ // set flags used by LATTE
+
+ int flags[6];
+
+ 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; // 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
+
+ int natoms = atom->nlocal;
+ double *coords = &atom->x[0][0];
+ int *type = atom->type;
+ int ntypes = atom->ntypes;
+ double *mass = &atom->mass[1];
+ double *boxlo = domain->boxlo;
+ double *boxhi = domain->boxhi;
+
+ double *forces;
+ if (coulomb) forces = &flatte[0][0];
+ else forces = &atom->f[0][0];
+
+ int maxiter = -1;
+
+ latte(flags,&natoms,coords,type,&ntypes,mass,boxlo,boxhi,&domain->xy,
+ &domain->xz,&domain->yz,
+ forces,&maxiter,&latte_energy,&atom->v[0][0],&update->dt,virial);
+
+ // sum LATTE forces to LAMMPS (Coulombic) forces
+
+ if (coulomb) {
+ double **f = atom->f;
+ int nlocal = atom->nlocal;
+ for (int i = 0; i < nlocal; i++) {
+ f[i][0] += flatte[i][0];
+ f[i][1] += flatte[i][1];
+ f[i][2] += flatte[i][2];
+ }
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLatte::min_post_force(int vflag)
+{
+ post_force(vflag);
+}
+
+/* ----------------------------------------------------------------------
+ integrate electronic degrees of freedom
+------------------------------------------------------------------------- */
+
+void FixLatte::final_integrate() {}
+
+/* ---------------------------------------------------------------------- */
+
+void FixLatte::reset_dt()
+{
+ //dtv = update->dt;
+ //dtf = 0.5 * update->dt * force->ftm2v;
+}
+
+/* ----------------------------------------------------------------------
+ DFTB energy from LATTE
+------------------------------------------------------------------------- */
+
+double FixLatte::compute_scalar()
+{
+ return latte_energy;
+}
+
+/* ----------------------------------------------------------------------
+ memory usage of local arrays
+------------------------------------------------------------------------- */
+
+double FixLatte::memory_usage()
+{
+ double bytes = 0.0;
+ if (coulomb) bytes += nmax * sizeof(double);
+ if (coulomb) bytes += nmax*3 * sizeof(double);
+ return bytes;
+}
diff --git a/src/LATTE/fix_latte.h b/src/LATTE/fix_latte.h
new file mode 100644
index 0000000000000000000000000000000000000000..d6b75d52f40a895b37c5cbec2da5756ae1d644af
--- /dev/null
+++ b/src/LATTE/fix_latte.h
@@ -0,0 +1,72 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(latte,FixLatte)
+
+#else
+
+#ifndef LMP_FIX_LATTE_H
+#define LMP_FIX_LATTE_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixLatte : public Fix {
+ public:
+ FixLatte(class LAMMPS *, int, char **);
+ virtual ~FixLatte();
+ int setmask();
+ void init();
+ void init_list(int, class NeighList *);
+ void setup(int);
+ void min_setup(int);
+ void initial_integrate(int);
+ void pre_reverse(int, int);
+ void post_force(int);
+ void min_post_force(int);
+ void final_integrate();
+ void reset_dt();
+ double compute_scalar();
+ double memory_usage();
+
+ protected:
+ char *id_pe;
+ int coulomb,pbcflag,pe_peratom,virial_global,virial_peratom,neighflag;
+ int eflag_caller;
+
+ int nmax;
+ double *qpotential;
+ double **flatte;
+ double latte_energy;
+
+ class NeighList *list;
+ class Compute *c_pe;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+*/
diff --git a/src/Makefile b/src/Makefile
index 3b67d2284fb8b968a513280d7a93fd3c9a6ecae1..3b14248b9a77663cd5e2927cfc0dafabb67949c6 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -53,8 +53,8 @@ endif
# PACKEXT = subset that require an external (downloaded) library
PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \
- granular kim kokkos kspace manybody mc meam misc molecule \
- mpiio mscg opt peri poems \
+ granular kim kokkos kspace latte manybody mc meam misc \
+ molecule mpiio mscg opt peri poems \
python qeq reax replica rigid shock snap srd voronoi
PACKUSER = user-atc user-awpmd user-cgdna user-cgsdk user-colvars \
@@ -64,7 +64,7 @@ PACKUSER = user-atc user-awpmd user-cgdna user-cgsdk user-colvars \
user-quip user-reaxc user-smd user-smtbq user-sph user-tally \
user-vtk
-PACKLIB = compress gpu kim kokkos meam mpiio mscg poems \
+PACKLIB = compress gpu kim kokkos latte meam mpiio mscg poems \
python reax voronoi \
user-atc user-awpmd user-colvars user-h5md user-lb user-molfile \
user-netcdf user-qmmm user-quip user-smd user-vtk
diff --git a/test.txt b/test.txt
new file mode 100644
index 0000000000000000000000000000000000000000..b08910052722041150089dfcb707b50ad2bc1e16
--- /dev/null
+++ b/test.txt
@@ -0,0 +1 @@
+The creation of this file is for testing purposes only.