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carlocamillonicarlocamilloni
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Merge branch 'v2.9' of github.com:plumed/plumed2 into v2.9
2 parents 71be3bf + 41e9dd5 commit b75ec21

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‎.github/workflows/ci.yml

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- -coverage-mpi-
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- -debug-
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- -debug-mpi-
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- -intel-
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# temporarily commented out
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# see https://github.com/plumed/plumed2/issues/976
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# - -intel-
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steps:
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- uses: actions/checkout@v3
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- uses: actions/cache@v3
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variant: [ "" , "+allmodules" ]
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# see https://github.community/t/how-to-conditionally-include-exclude-items-in-matrix-eg-based-on-branch/16853/6 for possible exclusions
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env:
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PYVERS: "py37 py38 py39 py310"
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PYVERS: "py39 py310"
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steps:
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- uses: actions/checkout@v3
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- uses: actions/cache@v3

‎patches/qespresso-7.2.config

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function plumed_preliminary_test(){
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# check if the README.md contains the word ESPRESSO and if qe has been already configured
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grep -q ESPRESSO README.md 1>/dev/null 2>/dev/null && test -f make.inc
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}
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function plumed_before_patch(){
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cp make.inc make.inc.plumedbck
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PWD=`pwd`
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echo "include ${PWD}/Plumed.inc ">make.inc
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awk '{if($1=="QELIBS" && $2=="="){sub("=","= $(PLUMED_LOAD)"); print}else{print }}' make.inc.plumedbck >> make.inc
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}
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function plumed_after_revert(){
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mv make.inc.plumedbck make.inc
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}
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function plumed_patch_info(){
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echo ""
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echo "For more information on Quantum Espresso you should visit http://www.quantum-espresso.org"
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echo "To apply this patch configure Quantum Espresso by running ./configure first."
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echo "The newer CMake installation workflow is not supported yet."
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echo "To enable PLUMED on md runs use pw.x -plumed < md.in > md.out."
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echo "A fixed PLUMED input file name 'plumed.dat' is used."
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echo "This patch was kindly provided by Ralf Meyer, email: meyer.ralf(at)yahoo.com"
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}
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‎patches/qespresso-7.2.diff/Modules/Makefile

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#/a Makefile for Modules
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include ../make.inc
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# location of needed modules
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MODFLAGS=$(BASEMOD_FLAGS) \
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$(MOD_FLAG)../ELPA/src
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# list of modules
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MODULES = \
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additional_kpoints.o \
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autopilot.o \
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basic_algebra_routines.o \
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becmod.o \
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bfgs_module.o \
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bspline.o \
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bz_form.o \
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cell_base.o \
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check_stop.o \
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command_line_options.o \
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compute_dipole.o \
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constants.o \
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constraints_module.o \
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control_flags.o \
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coulomb_vcut.o \
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dist.o \
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electrons_base.o \
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environ_base_module.o \
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environment.o \
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extffield.o \
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fd_gradient.o \
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fft_base.o \
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fft_rho.o \
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fft_wave.o \
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fsockets.o \
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funct.o \
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generate_function.o \
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gradutils.o \
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gvecw.o \
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input_parameters.o \
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invmat.o \
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io_files.o \
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io_global.o \
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ions_base.o \
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kind.o \
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lmdif.o \
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mdiis.o \
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mm_dispersion.o \
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mp_bands.o \
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mp_exx.o \
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mp_global.o \
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mp_images.o \
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mp_pools.o \
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mp_wave.o \
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mp_world.o \
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noncol.o \
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open_close_input_file.o \
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parameters.o \
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parser.o \
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plugin_flags.o \
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plugin_arguments.o \
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plugin_variables.o \
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pw_dot.o \
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qmmm.o \
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random_numbers.o \
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read_cards.o \
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read_input.o \
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read_namelists.o \
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read_pseudo.o \
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recvec.o \
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recvec_subs.o \
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run_info.o \
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space_group.o \
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set_para_diag.o \
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set_signal.o \
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set_vdw_corr.o \
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setqf.o \
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timestep.o\
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tsvdw.o\
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mbdlib.o\
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version.o \
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wannier_gw.o\
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wannier_new.o \
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wavefunctions.o \
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ws_base.o \
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xc_vdW_DF.o \
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xc_rVV10.o \
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io_base.o \
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qes_types_module.o \
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qes_libs_module.o \
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qes_write_module.o \
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qes_read_module.o \
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qes_reset_module.o \
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qes_init_module.o \
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qes_bcast_module.o \
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qexsd.o \
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qexsd_copy.o \
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qexsd_init.o \
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qexsd_input.o \
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hdf5_qe.o\
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qeh5_module.o\
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fox_init_module.o \
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xsf.o \
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wyckoff.o \
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wypos.o \
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zvscal.o \
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wave_gauge.o \
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plumed.o
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# list of RISM's modules
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RISMLIB = \
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allocate_fft_3drism.o \
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chempot.o \
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chempot_lauerism.o \
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closure.o \
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corrdipole_laue.o \
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correctat0_vv.o \
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corrgxy0_laue.o \
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cryst_to_car_2d.o \
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data_structure_3drism.o \
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do_1drism.o \
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do_3drism.o \
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do_lauerism.o \
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eqn_1drism.o \
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eqn_3drism.o \
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eqn_lauedipole.o \
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eqn_lauegxy0.o \
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eqn_lauelong.o \
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eqn_lauerism.o \
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eqn_laueshort.o \
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eqn_lauevoid.o \
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err_rism.o \
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guess_3drism.o \
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init_1drism.o \
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init_3drism.o \
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input_1drism.o \
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input_3drism.o \
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io_rism_xml.o \
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lauefft.o \
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lauefft_subs.o \
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lj_forcefield.o \
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lj_solute.o \
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molecorr_vv.o \
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molebridge_vv.o \
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molecule_const.o \
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molecule_types.o \
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mp_rism.o \
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mp_swap_ax_rism.o \
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normalize_lauerism.o \
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plot_rism.o \
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potential_3drism.o \
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potential_esm.o \
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potential_vv.o \
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print_chempot_3drism.o \
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print_chempot_lauerism.o \
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print_chempot_vv.o \
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print_corr_vv.o \
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print_solvavg.o \
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radfft.o \
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read_mol.o \
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read_solv.o \
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recvec_3drism.o \
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rism.o \
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rism1d_facade.o \
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rism3d_facade.o \
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rms_residual.o \
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scale_fft_3drism.o \
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scale_fft_lauerism.o \
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solute.o \
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solvation_3drism.o \
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solvation_esm.o \
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solvation_force.o \
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solvation_lauerism.o \
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solvation_pbc.o \
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solvation_stress.o \
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solvavg.o \
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solvmol.o \
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summary_1drism.o \
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summary_3drism.o \
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suscept_g0.o \
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suscept_laue.o \
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suscept_laueint.o \
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suscept_vv.o \
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write_rism_type.o \
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xml_io_rism.o
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# list of subroutines and functions (not modules) previously found in flib/clib
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OBJS = \
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atom_weight.o \
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capital.o \
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cryst_to_car.o \
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expint.o \
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generate_k_along_lines.o \
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has_xml.o \
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inpfile.o \
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int_to_char.o \
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latgen.o \
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linpack.o \
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matches.o \
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plot_io.o \
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radial_gradients.o \
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rgen.o \
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recips.o \
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remove_tot_torque.o \
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sort.o \
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trimcheck.o \
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test_input_file.o \
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date_and_tim.o \
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volume.o \
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wgauss.o \
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w0gauss.o \
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w1gauss.o \
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deviatoric.o \
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customize_signals.o \
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qmmm_aux.o \
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sockets.o \
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stack.o
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# GPU versions of modules
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MODULES += \
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wavefunctions_gpu.o \
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becmod_gpu.o \
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becmod_subs_gpu.o \
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cuda_subroutines.o \
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random_numbers_gpu.o
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TLDEPS= libfox libla libfft libutil libmbd librxc libupf
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all : libqemod.a
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libqemod.a: $(MODULES) $(OBJS) $(RISMLIB)
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$(AR) $(ARFLAGS) $@ $?
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$(RANLIB) $@
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tldeps :
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if test -n "$(TLDEPS)" ; then \
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( cd ../.. ; $(MAKE) $(TLDEPS) || exit 1 ) ; fi
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clean :
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- /bin/rm -f *.o *.a *.d *.i *~ *_tmp.f90 *.mod *.L plumed.f90
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plumed.f90:
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cp $(PLUMED_FORTRAN) plumed.f90
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include make.depend

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