Continous integration with Travis CI (#159)

* Added basic travis.yml config that builds `make cuda=0 intel=0` for now.

*  Fix build warnings and determinism to have reproducible builds.

Author: manuelF

.travis.yml

@@ -0,0 +1,5 @@
+language: cpp
+sudo: required
+before_install:
+  - sudo apt-get install gfortran liblapack-dev libblas-dev
+script: ./configure && make -j cpu=1 cuda=0

configure

@@ -0,0 +1 @@
+#!/bin/bash

g2g/Makefile

@@ -19,7 +19,7 @@ OBJ          += $(AINT_SRC:%.cpp=%.o)
 CPU_SOURCES  := $(wildcard cpu/*.cpp)
 SRCS         += $(CPU_SOURCES)
 OBJ          += $(CPU_SOURCES:%.cpp=%.o)
-CXXFLAGS     += -DCPU_KERNELS=1 -I$(MKLROOT)/include
+CXXFLAGS     += -DCPU_KERNELS=1 -I$(MKLROOT)/include -Wno-unused-function
 CPU          := 1
 
 ifneq ($(cuda),0)

g2g/cpu/iteration.cpp

@@ -296,9 +296,10 @@ template<class scalar_type> void PointGroupCPU<scalar_type>::solve_opened
   vector< std::vector<vec_type3> > forces_mat_a, forces_mat_b;
   HostMatrix<scalar_type> factors_rmm_a, factors_rmm_b;
 
-  if(compute_rmm || compute_forces)
+  if(compute_rmm || compute_forces) {
     factors_rmm_a.resize(this->points.size(), 1);
     factors_rmm_b.resize(this->points.size(), 1);
+  }
 
   if(compute_forces) {
     forces_a.resize(this->total_nucleii(), vec_type3(0.f,0.f,0.f));

g2g/matrix.cpp

@@ -35,7 +35,6 @@ template<class T> bool Matrix<T>::is_allocated(void) const {
  ***************************/
 template<class T> void HostMatrix<T>::alloc_data(void) {
   assert(this->bytes() != 0);
-  int bytes = this->bytes();
   int posix_return = 0;
 
   if (pinned) {

lioamber/Makefile.depends

@@ -213,24 +213,23 @@ else ifeq ($(cuda),3)
 endif
 
 ifeq ($(use_cublas),1)
-include cublasmath/cublasmath.mk
-SRCDIRS += cublasmath
-OBJECTS += cublasmath.o
-OBJECTS += fortran.o
-
-tmplist := 
-tmplist += cublasmath.o
-$(tmplist:%.o=$(OBJPATH)/%.o) : $(OBJPATH)/general_module.mod
-$(tmplist:%.o=$(OBJPATH)/%.o) : $(OBJPATH)/garcha_mod.mod
-$(tmplist:%.o=$(OBJPATH)/%.o) : $(OBJPATH)/fortran.o
-
-tmplist :=
-tmplist += SCF.o SCFop.o TD.o converger_subs.o
-$(tmplist:%.o=$(OBJPATH)/%.o) : $(OBJPATH)/cublasmath.mod
-
-$(OBJPATH)/fortran.o: $(CUDA_HOME)/src/fortran.c
-	$(CC) -fPIC -DCUBLAS_GFORTRAN -O3 -c $< -o $@ -I$(CUDA_HOME)/include
-
+	include cublasmath/cublasmath.mk
+	SRCDIRS += cublasmath
+	OBJECTS += cublasmath.o
+	OBJECTS += fortran.o
+
+	tmplist :=
+	tmplist += cublasmath.o
+	$(tmplist:%.o=$(OBJPATH)/%.o) : $(OBJPATH)/general_module.mod
+	$(tmplist:%.o=$(OBJPATH)/%.o) : $(OBJPATH)/garcha_mod.mod
+	$(tmplist:%.o=$(OBJPATH)/%.o) : $(OBJPATH)/fortran.o
+
+	tmplist :=
+	tmplist += SCF.o SCFop.o TD.o converger_subs.o
+	$(tmplist:%.o=$(OBJPATH)/%.o) : $(OBJPATH)/cublasmath.mod
+
+	$(OBJPATH)/fortran.o: $(CUDA_HOME)/src/fortran.c
+		$(CC) -fPIC -DCUBLAS_GFORTRAN -O3 -c $< -o $@ -I$(CUDA_HOME)/include
 endif
 
 
@@ -245,13 +244,13 @@ OBJECTS += garcha_mod.o
 SRCDIRS += liomods
 
 tmplist := dft_get_mm_forces.o dft_get_qm_forces.o
-tmplist += get_restrain_energy_forces.o 
+tmplist += get_restrain_energy_forces.o
 tmplist += dip.o dipmem.o drive.o grid.o init_amber.o init.o
 tmplist += jarz.o lio_finalize.o predictor.o
 tmplist += SCF.o SCF_in.o SCFop.o TD.o cubegen.o
 tmplist += maskrmm.o write_output.o SCF_exter.o
-tmplist += intECP.o
-tmplist += faint_cpu77.o
+tmplist += intECP.o elec.o func.o density.o
+tmplist += faint_cpu77.o steep.o transport.o
 $(tmplist:%.o=$(OBJPATH)/%.o) : $(OBJPATH)/garcha_mod.mod
 
 
@@ -277,7 +276,7 @@ include liosubs/liosubs.mk
 
 tmplist :=
 tmplist += SCF.o init_lio.o
-tmplist += lionml_subs.o
+tmplist += lionml_subs.o atompot_subs.o
 $(tmplist:%.o=$(OBJPATH)/%.o) : $(OBJPATH)/liosubs.mod
 
 

lioamber/readECP.f90

@@ -121,7 +121,7 @@ SUBROUTINE LecturaECP
           ppotati=0
        END DO
        WRITE(*,4166)
-       WRITE(*,4167),ppotat_acum
+       WRITE(*,4167) ppotat_acum
        WRITE(*,4168)
        WRITE(*,*)