| /dports/science/latte/LATTE-1.2.2/ |
| H A D | .travis.yml | 16 - cd; git clone --depth=1 https://github.com/lanl/qmd-progress.git
24 …- cd; cd qmd-progress; CC=gcc FC=gfortran PROGRESS_MPI=no PROGRESS_TESTING=yes BLAS_VENDOR=GNU CMA…
25 - cd; cd qmd-progress/build; make; make install
50 …OPENMP=${CMAKE_WITH_PROGRESS} -DCMAKE_PREFIX_PATH="$HOME/bml/install;$HOME/qmd-progress/install" &…
|
| /dports/devel/py-cclib/cclib-1.7.1/data/NWChem/basicNWChem6.6/ |
| H A D | dvb_bomd_ks.nw | 36 qmd
44 task dft qmd
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmd_dft_h2o_rescale/ |
| H A D | qmd_dft_h2o_rescale.nw | 29 qmd
37 task dft qmd
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmd_dft_h2o_rescale/ |
| H A D | qmd_dft_h2o_rescale.nw | 29 qmd
37 task dft qmd
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmd_mp2_n2/ |
| H A D | qmd_mp2_n2.nw | 25 qmd
32 task mp2 qmd
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmd_dft_h2o_berendsen/ |
| H A D | qmd_dft_h2o_berendsen.nw | 29 qmd
37 task dft qmd
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmd_dft_h2o_langevin/ |
| H A D | qmd_dft_h2o_langevin.nw | 29 qmd
37 task dft qmd
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmd_dft_h2o_berendsen/ |
| H A D | qmd_dft_h2o_berendsen.nw | 29 qmd
37 task dft qmd
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmd_mp2_n2/ |
| H A D | qmd_mp2_n2.nw | 25 qmd
32 task mp2 qmd
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmd_dft_h2o_langevin/ |
| H A D | qmd_dft_h2o_langevin.nw | 29 qmd
37 task dft qmd
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmd_dft_h2o_svr/ |
| H A D | qmd_dft_h2o_svr.nw | 30 qmd
39 task dft qmd
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmd_dft_h2o_berendsen_props/ |
| H A D | qmd_dft_h2o_berendsen_props.nw | 29 qmd
44 task dft qmd
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmd_dft_h2o_berendsen_props/ |
| H A D | qmd_dft_h2o_berendsen_props.nw | 29 qmd
44 task dft qmd
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmd_dft_h2o_svr/ |
| H A D | qmd_dft_h2o_svr.nw | 30 qmd
39 task dft qmd
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmd_tddft_h2o_svr/ |
| H A D | qmd_tddft_h2o_svr.nw | 37 qmd
45 task tddft qmd
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmd_tddft_h2o_svr/ |
| H A D | qmd_tddft_h2o_svr.nw | 37 qmd
45 task tddft qmd
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/config/ |
| H A D | nwchem_config_win32.h | 12 …an selci dplot mp2_grad property nwpw fft analyz nwmd cafe space drdy qmmm qmd etrans tce cons qh…
13 …an selci dplot mp2_grad property nwpw fft analyz nwmd cafe space drdy qmmm qmd etrans $(PYTHON_SUB…
31 …fe.lib space.lib analyze.lib qhop.lib pfft.lib dplot.lib drdy.lib qmmm.lib qmd.lib etrans.lib $(…
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/config/ |
| H A D | nwchem_config_win32.h | 12 …an selci dplot mp2_grad property nwpw fft analyz nwmd cafe space drdy qmmm qmd etrans tce cons qh…
13 …an selci dplot mp2_grad property nwpw fft analyz nwmd cafe space drdy qmmm qmd etrans $(PYTHON_SUB…
31 …fe.lib space.lib analyze.lib qhop.lib pfft.lib dplot.lib drdy.lib qmmm.lib qmd.lib etrans.lib $(…
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmd_props/ |
| H A D | qmd_props.nw | 28 qmd
48 task dft qmd
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmd_props/ |
| H A D | qmd_props.nw | 28 qmd
48 task dft qmd
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmd_tddft/ |
| H A D | qmd_tddft.nw | 28 qmd
52 task dft qmd
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmd_tddft/ |
| H A D | qmd_tddft.nw | 28 qmd
52 task dft qmd
|
| /dports/devel/RStudio/rstudio-2021.09.1-372/src/gwt/src/org/rstudio/studio/client/rsconnect/ui/ |
| H A D | RSConnectPublishButton.java | 263 public void setQmd(String qmd) in setQmd() argument
268 docPreview_ = new RenderedDocPreview(qmd, "", false, true); in setQmd()
269 setContentPath(qmd, ""); in setQmd()
275 if (!StringUtil.isNullOrEmpty(qmd)) in setQmd()
277 … isWebsite = QuartoHelper.isQuartoWebsiteDoc(qmd, session_.getSessionInfo().getQuartoConfig()); in setQmd()
291 public void setQuartoDocPreview(String qmd, String outputFile) in setQuartoDocPreview() argument
293 setContentPath(qmd, outputFile); in setQuartoDocPreview()
295 docPreview_ = new RenderedDocPreview(qmd, outputFile, true, true); in setQuartoDocPreview()
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/.github/workflows/ |
| H A D | github_actions.yml | 32 - "qmandpw qmd"
42 nwchem_modules: "qmandpw qmd"
150 nwchem_modules: "qmandpw qmd"
188 nwchem_modules: "qmandpw qmd"
197 nwchem_modules: "qmandpw qmd"
|
| /dports/science/PETSc/petsc-3.14.1/src/ts/tutorials/power_grid/stability_9bus/ |
| H A D | petscoptions | 10 -pc_factor_mat_ordering_type qmd
|