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Merge pull request ZimmermanGroup#46 from ZimmermanGroup/44-github-actions
Add GitHub Actions CI workflow
2 parents 4efef9f + baa5ebd commit fbf4318

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‎.github/workflows/ci.yml‎

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name: CI
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on:
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push:
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branches: [master]
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pull_request:
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branches: [master]
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schedule:
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# Run monthly on the 1st at midnight UTC to test with latest pixi
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- cron: '0 0 1 * *'
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jobs:
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build:
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strategy:
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matrix:
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include:
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- os: ubuntu-latest
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platform: linux-64
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- os: macos-latest
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platform: osx-arm64
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runs-on: ${{ matrix.os }}
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steps:
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- name: Checkout repository
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uses: actions/checkout@v4
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- name: Extract minimum pixi version from pixi.toml
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id: pixi-version
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run: |
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# Extract version from requires-pixi = ">=X.Y.Z"
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VERSION=$(grep 'requires-pixi' pixi.toml | sed 's/.*>=\([0-9.]*\).*/\1/')
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echo "version=$VERSION" >> $GITHUB_OUTPUT
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echo "Using minimum pixi version: $VERSION"
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- name: Set up Pixi (minimum version)
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if: github.event_name != 'schedule'
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uses: prefix-dev/setup-pixi@v0.9.1
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with:
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pixi-version: v${{ steps.pixi-version.outputs.version }}
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log-level: v
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cache: true
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- name: Set up Pixi (latest version for scheduled builds)
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if: github.event_name == 'schedule'
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uses: prefix-dev/setup-pixi@v0.9.1
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with:
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log-level: v
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cache: true
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- name: Run test
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run: pixi run test

‎GSM/CMakeLists.txt‎

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@@ -75,7 +75,11 @@ message("${BLAS_LIBRARIES} ${BLAS_LINKER_FLAGS}")
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find_package(BLAS REQUIRED)
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set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} ${BLAS_LINKER_FLAGS}")
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target_include_directories(gsm PUBLIC "$ENV{MKLROOT}/include")
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# MKL include path (Linux only)
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if(DEFINED ENV{MKLROOT})
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target_include_directories(gsm PUBLIC "$ENV{MKLROOT}/include")
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endif()
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FIND_PACKAGE( OpenMP REQUIRED)
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if(OPENMP_FOUND)

‎GSM/blas_compat.h‎

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// BLAS/LAPACK compatibility header for cross-platform support
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// Abstracts differences between MKL (Linux) and OpenBLAS (macOS)
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#ifndef BLAS_COMPAT_H
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#define BLAS_COMPAT_H
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#ifdef __APPLE__
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// macOS with OpenBLAS/Accelerate
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#include <cblas.h>
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// Define MKL_INT as int for compatibility with existing code
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typedef int MKL_INT;
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// Declare LAPACK functions (Fortran interface)
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extern "C" {
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void dgesvd_(char*, char*, int*, int*, double*, int*, double*, double*, int*,
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double*, int*, double*, int*, int*);
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void dgetrf_(int*, int*, double*, int*, int*, int*);
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void dgetri_(int*, double*, int*, int*, double*, int*, int*);
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void dsyevx_(char*, char*, char*, int*, double*, int*, double*, double*,
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int*, int*, double*, int*, double*, double*, int*, double*,
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int*, int*, int*, int*);
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void dsyevd_(char*, char*, int*, double*, int*, double*, double*, int*,
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int*, int*, int*);
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}
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#else
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// Linux with MKL
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#include <mkl.h>
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#endif
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#endif // BLAS_COMPAT_H

‎GSM/bmat.cpp‎

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@@ -1,8 +1,6 @@
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#include "icoord.h"
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#include "utils.h"
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#include <mkl.h>
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//#include "/export/apps/Intel/Compiler/11.1/075/mkl/include/mkl.h"
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//#include "/opt/acml5.3.1/gfortran64/include/acml.h"
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#include "blas_compat.h"
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using namespace std;
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‎GSM/utils.cpp‎

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@@ -3,17 +3,7 @@
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#include "omp.h"
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//#include <Accelerate/Accelerate.h>
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//#include <vecLib/clapack.h>
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#include <mkl.h>
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//#include "/export/apps/Intel/Compiler/11.1/075/mkl/include/mkl.h"
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//#include "/export/apps/Intel/Compiler/11.1/075/mkl/include/mkl_lapack.h"
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//#include "/opt/acml5.3.1/gfortran64/include/acml.h"
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#define USE_ACML 0
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// extern "C" void dgesvd_(char*,char*,int*,int*,double*,int*,double*,double*,int*,double*,int*,double*,int*,int*);
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// extern "C" void dgetrf_(int*,int*,double*,int*,int*,int*);
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// extern "C" void dgetri_(int*,double*,int*,int*,double*,int*,int*);
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// extern "C" void dsyevx_(char*,char*,char*,int*,double*,int*,double*,double*,int*,int*,double*,int*,double*,double*,int*,double*,int*,int*,int*,int*);
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#include "blas_compat.h"
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using namespace std;
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@@ -418,12 +408,6 @@ int SVD(double* A, double* V, double* eigen, int m, int n){
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MKL_INT mkl_m = (MKL_INT) m;
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MKL_INT mkl_n = (MKL_INT) n;
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#if USE_ACML
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//disabled this function
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printf(" SVD not set up for ACML \n");
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return -1;
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#endif
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#if 0
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for (int i=0;i<m;i++)
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for (int j=0;j<n;j++)
@@ -461,12 +445,10 @@ int SVD(double* A, double* V, double* eigen, int m, int n){
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char JOBU='A';
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char JOBVT='A';
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#if !USE_ACML
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dgesvd_(&JOBU, &JOBVT, &mkl_m, &mkl_n, B, &LDA, S, U, &mkl_m, Vt, &mkl_n, Work, &LenWork, &Info);
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//vs dgesdd (divide and conquer version)
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// dgesdd_((char*)"A", &m, &n, A, &LDA, S, U, &m, Vt, &n, Work0, &LenWork, IWork, &Info);
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#endif
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if (Info!=0)
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printf(" after SVD, Info error is: %i \n",Info);
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MKL_INT Info = 0;
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#if USE_ACML
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dsyevx(JobZ, Range, UpLo, N, A, LDA, VL,
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VU, IL, IU, AbsTol, &NEValFound, EVal, EVec, LDA,
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IFail, &Info);
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#else
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#if DSYEVX
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dsyevx_(&JobZ, &Range, &UpLo, &N, A, &LDA, &VL, &VU, &IL, &IU, &AbsTol,
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&NEValFound, EVal, EVec, &LDA, Work, &LenWork, IWork, IFail, &Info);
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#else
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dsyevd_(&JobZ, &UpLo, &N, A, &LDA, EVal, Work, &LenWork, IWork, &LenIWork, &Info);
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#endif
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#endif
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626602
#if 0
627603
if (Info != 0 && KillJob) {
@@ -686,14 +662,8 @@ int Diagonalize(double* A, double* eigenvecs, double* eigen, int size){
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MKL_INT Info = 0;
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#if USE_ACML
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dsyevx(JobZ, Range, UpLo, N, A, LDA, VL,
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VU, IL, IU, AbsTol, &NEValFound, EVal, EVec, LDA,
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IFail, &Info);
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#else
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dsyevx_(&JobZ, &Range, &UpLo, &N, A, &LDA, &VL, &VU, &IL, &IU, &AbsTol,
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&NEValFound, EVal, EVec, &LDA, Work, &LenWork, IWork, IFail, &Info);
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#endif
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#if 0
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if (Info != 0 && KillJob) {

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