From ceeecfa6234a20f0ea2625a5c24d68907bfd90a0 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 20 Jan 2023 17:29:50 -0800 Subject: [PATCH] NO_NWPWXC_VDW3A=1 triggers nwpwxc_vdw3a_stub.F instead of downloading dftd3 https://github.com/nwchemgit/nwchem/issues/723 --- src/nwpw/nwpwlib/nwpwxc/GNUmakefile | 16 +++++++++--- src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh | 7 ++++++ src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a_stub.F | 28 +++++++++++++++++++++ 3 files changed, 48 insertions(+), 3 deletions(-) create mode 100644 src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a_stub.F diff --git a/src/nwpw/nwpwlib/nwpwxc/GNUmakefile b/src/nwpw/nwpwlib/nwpwxc/GNUmakefile index b887b9278c..6281ab145c 100644 --- a/src/nwpw/nwpwlib/nwpwxc/GNUmakefile +++ b/src/nwpw/nwpwlib/nwpwxc/GNUmakefile @@ -13,18 +13,26 @@ nwpwxc_c_vs98.o nwpwxc_c_lsda.o nwpwxc_c_vwn1.o \ nwpwxc_c_vwn1_rpa.o nwpwxc_c_vwn2.o nwpwxc_c_vwn3.o nwpwxc_c_vwn4.o \ nwpwxc_c_vwn5.o nwpwxc_c_op.o \ - nwpwxc_cs00.o nwpwxc_vdw3a.o nwpwxc_vdw3b.o nwpwxc_vdw3c.o \ + nwpwxc_cs00.o nwpwxc_vdw3b.o nwpwxc_vdw3c.o \ nwpwxcP_xc_b97.o nwpwxc_x_b97.o nwpwxc_c_b97.o nwpwxc_xc_kt1.o \ nwpwxc_c_spbe.o nwpwxc_x_ssbD_1.o nwpwxc_c_perdew81.o \ nwpwxc_c_perdew86.o nwpwxc_x_pw91.o nwpwxc_x_pw6.o nwpwxc_x_b86b.o \ nwpwxc_x_scan.o nwpwxc_c_scan.o +ifdef NO_NWPWXC_VDW3A + OBJ_OPTIMIZE += nwpwxc_vdw3a_stub.o +else + OBJ_OPTIMIZE += nwpwxc_vdw3a.o +endif OBJ = nwpwxc_block.o nwpwxc_add.o nwpwxc_query.o nwpwxc_nwchem.o \ nwpwxc_vdw3d.o LIBRARY = libnwpwlib.a - USES_BLAS = nwpwxc_vdw3a.F nwpwxc_vdw3c.F nwpwxc_eval.F nwpwxc_c_vwn_a.fh + USES_BLAS = nwpwxc_vdw3c.F nwpwxc_eval.F nwpwxc_c_vwn_a.fh +ifndef NO_NWPWXC_VDW3A + USES_BLAS += nwpwxc_vdw3a.F +endif HEADERS = nwpwxc.fh nwpwxc_param.fh @@ -32,7 +40,9 @@ include ../../../config/makefile.h include ../../../config/makelib.h +ifndef NO_NWPWXC_VDW3A nwpwxc_vdw3a.F: - ./build_dftd3a.sh + ./build_dftd3a.sh +endif diff --git a/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh b/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh index 24cc967b75..3d20760ad2 100755 --- a/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh +++ b/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh @@ -34,6 +34,11 @@ if [[ ! -x "$(command -v patch)" ]]; then fi } +if [[ ! -z "${NO_NWPWXC_VDW3A}" ]]; then + rm -f nwpwxc_vdw3a.F + echo ' removed nwpwxc_vdw3a.F source' + exit 0 +fi check_patch rm -f dftd3.f nwpwxc_vdw3a.F export PATH=`pwd`:$PATH @@ -67,6 +72,8 @@ else fi if [[ ! -f "$TGZ" ]]; then echo "download failed" + echo "if internet connectivity is missing" + echo "set NO_NWPWXC_VDW3A=1" exit 1 fi tar xzf dftd3.tgz dftd3.f diff --git a/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a_stub.F b/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a_stub.F new file mode 100644 index 0000000000..d622b10f02 --- /dev/null +++ b/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a_stub.F @@ -0,0 +1,28 @@ + subroutine nwpwxc_vdw3_dftd3() + call errquit(' dft-d3 functionality missing',0,0) + end subroutine +#if 0 + subroutine nwpwxc_printoptions + end subroutine nwpwxc_printoptions + subroutine nwpwxc_setfuncpar(func,version,TZ,s6,rs6,s18,rs18,alp) + end subroutine nwpwxc_setfuncpar + subroutine nwpwxc_rdpar(dtmp,version,s6,s18,rs6,rs18,alp) + end subroutine nwpwxc_rdpar + subroutine nwpwxc_edisp(max_elem,maxc,n,xyz,iz,c6ab,mxc, + end subroutine nwpwxc_edisp + subroutine nwpwxc_adisp(max_elem,maxc,n,xyz,iz,c6ab,mxc, + end subroutine nwpwxc_adisp +c subroutine nwpwxc_gdisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,rcov, + subroutine nwpwxc_gdisp(max_elem,maxc,n,xyz,iz,c6ab,mxc, + end subroutine nwpwxc_gdisp + subroutine nwpwxc_get_dC6_dCNij(maxc,max_elem,c6ab,mxci,mxcj, + end subroutine nwpwxc_get_dC6_dCNij + subroutine nwpwxc_getc6(maxc,max_elem,c6ab,mxc,iat,jat,nci,ncj,c6) + end subroutine nwpwxc_getc6 + subroutine nwpwxc_ncoord(natoms,rcov,iz,xyz,cn,cn_thr) + end subroutine nwpwxc_ncoord + subroutine nwpwxc_loadc6(fname,maxc,max_elem,c6ab,maxci) + end subroutine nwpwxc_loadc6 + subroutine nwpwxc_limit(iat,jat,iadr,jadr) + end subroutine nwpwxc_limit +#endif