diff --git a/.github/workflows/github_actions_archs.yml b/.github/workflows/github_actions_archs.yml index 196ea7b829..086aa05ff2 100644 --- a/.github/workflows/github_actions_archs.yml +++ b/.github/workflows/github_actions_archs.yml @@ -2,6 +2,8 @@ name: NWChem_CI_archs on: push: + paths-ignore: + - .gitlab-ci.yml pull_request: release: schedule: diff --git a/.github/workflows/lint_python.yml b/.github/workflows/lint_python.yml index c5486de17e..249349c71a 100644 --- a/.github/workflows/lint_python.yml +++ b/.github/workflows/lint_python.yml @@ -1,5 +1,9 @@ name: lint_python -on: [pull_request, push] +on: + push: + paths-ignore: + - .gitlab-ci.yml + pull_request: jobs: lint_python: runs-on: ubuntu-latest diff --git a/src/nwdft/coulomb/dft_fitcd.F b/src/nwdft/coulomb/dft_fitcd.F index 8fe425f560..e1691e267d 100644 --- a/src/nwdft/coulomb/dft_fitcd.F +++ b/src/nwdft/coulomb/dft_fitcd.F @@ -373,6 +373,14 @@ c c write(*,*)' Dbl_MB(icgtf) = ',(Dbl_MB(icgtf+i),i=0,nbf_cd-1) c write(*,*)' CD_coef = ',(CD_coef(i,ifit),i=1,nbf_cd) endif + if(oprint.and.me.eq.0.and..not.derfit )then + write(LuOut,*) + write(LuOut,'(a,f14.6,a,1pe13.6)') + & ' CD fit integrated density:',rho_int, + & ' Lagrange Mult.: ',alpha + write(LuOut,*) + call util_flush(LuOut) + end if enddo endif if(.not.ma_pop_stack(lscr)) @@ -383,14 +391,6 @@ c write(*,*)' CD_coef = ',(CD_coef(i,ifit),i=1,nbf_cd) & call errquit('dft_fitcd: cannot pop stack',6, MA_ERR) - if(oprint.and.me.eq.0.and..not.derfit )then - write(LuOut,*) - write(LuOut,'(a,f14.6,a,1pe13.6)') - & ' CD fit integrated density:',rho_int, - & ' Lagrange Mult.: ',alpha - write(LuOut,*) - call util_flush(LuOut) - end if return end diff --git a/src/nwdft/xc/xc_getvxc.F b/src/nwdft/xc/xc_getvxc.F index 70c1813c78..2d56ffec8c 100644 --- a/src/nwdft/xc/xc_getvxc.F +++ b/src/nwdft/xc/xc_getvxc.F @@ -270,11 +270,11 @@ c ! Standard cd fitting needs the coefficients for the full ! density in each spin channel to get the right Fock ! matrices - elseif (CDFIT .and. (ipol.gt.1)) then - call daxpy(nbf_cd,1.0d0,cd_coef(1,2),1,cd_coef(1,1),1) - call dcopy(nbf_cd,cd_coef(1,1),1,cd_coef(1,2),1) endif - + endif + if ((.not.adft).and.CDFIT .and. (ipol.gt.1)) then + call daxpy(nbf_cd,1.0d0,cd_coef(1,2),1,cd_coef(1,1),1) + call dcopy(nbf_cd,cd_coef(1,1),1,cd_coef(1,2),1) endif c if (oprint_intermediate_xc)then diff --git a/src/tools/dra_f2c.patch b/src/tools/dra_f2c.patch new file mode 100644 index 0000000000..919044f7e9 --- /dev/null +++ b/src/tools/dra_f2c.patch @@ -0,0 +1,13 @@ +--- ga-5.8.1/pario/dra/fortran.c 2021-12-24 09:41:28.000000000 -0800 ++++ ga-5.8.1/pario/dra/fortran.c.new 2022-08-17 19:06:12.000000000 -0700 +@@ -43,6 +43,10 @@ + ) + { + ga_f2cstring(name, nlen, cname, DRA_MAX_NAME); ++ /* workaround for flen=0 on macos-12 */ ++ if (flen == 0 ){ ++ flen = strlen(filename); ++ } + ga_f2cstring(filename, flen, cfilename, DRA_MAX_FNAME); + return drai_create(type, dim1, dim2, cname, cfilename, + mode, reqdim1, reqdim2,d_a); diff --git a/src/tools/get-tools-github b/src/tools/get-tools-github index bdd686d268..e32d5b4bd4 100755 --- a/src/tools/get-tools-github +++ b/src/tools/get-tools-github @@ -215,6 +215,7 @@ if [[ -d "ga-5.8.1" ]]; then ./nompif_patch.sh $GA_DIR ./ptstride_patch.sh $GA_DIR patch -p0 -s -N < ./fujitsu.patch + patch -p0 -s -N < ./dra_f2c.patch echo patched touch ga-5.8.1/patched581 fi