[SCF] adjust lshift based on homo-lumo gap, [CI] update reference out…

…put files, [docs] update broken urls
mapol-chem · Dec 20, 2023 · 7751ec0 · 7751ec0
1 parent eb20798
commit 7751ec0
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Showing 19 changed files with 775 additions and 71 deletions.
diff --git a/.github/workflows/c-cpp.yaml b/.github/workflows/c-cpp.yaml
@@ -19,7 +19,7 @@ jobs:
       matrix:
         os: 
           - [self-hosted, ubuntu18]
-          - [self-hosted, macos]
+          # - [self-hosted, macos]
         backend:
           - ga
           - upcxx
@@ -68,23 +68,23 @@ jobs:
             backend: ga
             use_cuda: no-cuda
             use_scalapack: scalapack
-          - os: [self-hosted, macos]
-            mpi_impl: openmpi
-            cxx: g++
-            cc: gcc
-            fc: gfortran
-            backend: ga
-            use_cuda: no-cuda
-            use_scalapack: no-scalapack
-        exclude:
-          - os: [self-hosted, macos]
-            mpi_impl: openmpi
-            cxx: g++
-            cc: gcc
-            fc: gfortran
-            backend: upcxx
-            use_cuda: no-cuda
-            use_scalapack: no-scalapack
+        #   - os: [self-hosted, macos]
+        #     mpi_impl: openmpi
+        #     cxx: g++
+        #     cc: gcc
+        #     fc: gfortran
+        #     backend: ga
+        #     use_cuda: no-cuda
+        #     use_scalapack: no-scalapack
+        # exclude:
+        #   - os: [self-hosted, macos]
+        #     mpi_impl: openmpi
+        #     cxx: g++
+        #     cc: gcc
+        #     fc: gfortran
+        #     backend: upcxx
+        #     use_cuda: no-cuda
+        #     use_scalapack: no-scalapack
       fail-fast: true
 
     env:
@@ -102,12 +102,12 @@ jobs:
         echo "simd=$(${GITHUB_WORKSPACE}/.github/workflows/scripts/check_simd.sh)" >> $GITHUB_ENV
       shell: bash
 
-    - name: Set cache path mac
-      if: ${{ matrix.os[1] == 'macos' }}
-      id: set-cache-path-mac
-      run: |
-        echo "exachem_cache_path=$HOME/software/CI/cache/exachem_cache" >> $GITHUB_ENV
-      shell: bash
+    # - name: Set cache path mac
+    #   if: ${{ matrix.os[1] == 'macos' }}
+    #   id: set-cache-path-mac
+    #   run: |
+    #     echo "exachem_cache_path=$HOME/software/CI/cache/exachem_cache" >> $GITHUB_ENV
+    #   shell: bash
 
     - name: Set cache path linux
       if: ${{ matrix.os[1] == 'ubuntu18' }}
@@ -145,13 +145,13 @@ jobs:
         echo "CC=$(which clang)" >> $GITHUB_ENV
         echo "CXX=$(which clang++)" >> $GITHUB_ENV
 
-    - name: macos env
-      if: ${{ matrix.os[1] == 'macos' }}
-      shell: bash
-      run: |
-        echo "CC=gcc-12" >> $GITHUB_ENV
-        echo "CXX=g++-12" >> $GITHUB_ENV
-        echo "EC_NPROC=2" >> $GITHUB_ENV
+    # - name: macos env
+    #   if: ${{ matrix.os[1] == 'macos' }}
+    #   shell: bash
+    #   run: |
+    #     echo "CC=gcc-13" >> $GITHUB_ENV
+    #     echo "CXX=g++-13" >> $GITHUB_ENV
+    #     echo "EC_NPROC=2" >> $GITHUB_ENV
 
     - name: Cache install steps (backend = ga)
       if: ${{ matrix.backend == 'ga' }}
@@ -215,7 +215,7 @@ jobs:
       id: build_exachem
       run: |
         # TAMM build
-        git clone https://github.com/NWChemEx-Project/TAMM $GITHUB_WORKSPACE/TAMM
+        git clone https://github.com/NWChemEx/TAMM $GITHUB_WORKSPACE/TAMM
         cd $GITHUB_WORKSPACE/TAMM
         cmake -H. -Bbuild -DCMAKE_INSTALL_PREFIX=${{ env.INSTALL_PATH }} -DGPU_ARCH=70 -DMODULES="CC" -DUSE_CUDA=${{ env.USE_CUDA }} -DUSE_SCALAPACK=${{ env.USE_SCALAPACK }}
         cd build
@@ -244,7 +244,7 @@ jobs:
         echo "UPCXX_MISSING_TESTS=1" >> $GITHUB_ENV
 
         # TAMM build
-        git clone https://github.com/NWChemEx-Project/TAMM $GITHUB_WORKSPACE/TAMM
+        git clone https://github.com/NWChemEx/TAMM $GITHUB_WORKSPACE/TAMM
         cd $GITHUB_WORKSPACE/TAMM
         UPCXX_CODEMODE=O3 CXX=upcxx cmake -H. -Bbuild -DCMAKE_INSTALL_PREFIX=${{ env.INSTALL_PATH }} -DGPU_ARCH=70 -DMODULES="CC" -DUSE_UPCXX=ON -DMPIRUN_EXECUTABLE=${{ env.CI_MPIEXEC }}
         cd build

diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -17,7 +17,7 @@ if( NOT ${CMakeBuild_FOUND} )
 
   FetchContent_Declare(
     CMakeBuild
-    GIT_REPOSITORY https://github.com/NWChemEx-Project/CMakeBuild.git
+    GIT_REPOSITORY https://github.com/NWChemEx/CMakeBuild.git
     GIT_TAG ${CMSB_TAG}
   )
 

diff --git a/README.md b/README.md
@@ -13,7 +13,7 @@
 
 ## Overview
 
-**ExaChem** is a suite of scalable electronic structure methods to perform ground and excited-state calculations on molecular systems. It is currently being developed synergistically with the [NWChemEx](https://nwchemex-project.github.io/NWChemEx), [SPEC](https://spec.labworks.org/home), QIS and MAPOL projects (please see acknowledgements). The methodologies in ExaChem are implemented using the **T**ensor **A**lgebra for **M**any-body **M**ethods ([TAMM](https://github.com/NWChemEx-Project/TAMM)) library. TAMM is a parallel tensor algebra library for performance-portable development of scalable electronic structure methods that can be run on modern exascale computing platforms. ExaChem  currently includes implementations of: Hartree-Fock (HF), MP2, CC2, CCSD, CCSD(T), CCSD-Lambda, EOM-CCSD, RT-EOM-CCSD, GFCCSD and double unitary coupled-cluster (DUCC). ExaChem and TAMM are actively being developed and maintained at the Pacific Northwest National Laboratory ([PNNL](https://pnnl.gov)) and distributed as open-source under the terms of the Apache License version 2.0.
+**ExaChem** is a suite of scalable electronic structure methods to perform ground and excited-state calculations on molecular systems. It is currently being developed synergistically with the [NWChemEx](https://nwchemex.github.io/NWChemEx), [SPEC](https://spec.labworks.org/home), QIS and MAPOL projects (please see acknowledgements). The methodologies in ExaChem are implemented using the **T**ensor **A**lgebra for **M**any-body **M**ethods ([TAMM](https://github.com/NWChemEx/TAMM)) library. TAMM is a parallel tensor algebra library for performance-portable development of scalable electronic structure methods that can be run on modern exascale computing platforms. ExaChem  currently includes implementations of: Hartree-Fock (HF), MP2, CC2, CCSD, CCSD(T), CCSD-Lambda, EOM-CCSD, RT-EOM-CCSD, GFCCSD and double unitary coupled-cluster (DUCC). ExaChem and TAMM are actively being developed and maintained at the Pacific Northwest National Laboratory ([PNNL](https://pnnl.gov)) and distributed as open-source under the terms of the Apache License version 2.0.
 
 
 ## Build 
@@ -31,7 +31,7 @@ Kowalski, Karol, Bair, Raymond, Bauman, Nicholas P., Boschen, Jeffery S., Bylask
 
 ## Acknowledgements
 
-The TAMM library (core infrastructure and current optimizations), the ground-state formulations of the closed-shell CCSD, and CCSD(T) methods have been supported by the [NWChemEx](https://nwchemex-project.github.io/NWChemEx) project, funded through the [Exascale Computing Project ECP](https://www.exascaleproject.org) (17-SC-20-SC), a collaborative effort of the U.S. Department of Energy Office of Science and the National Nuclear Security Administration. 
+The TAMM library (core infrastructure and current optimizations), the ground-state formulations of the closed-shell CCSD, and CCSD(T) methods have been supported by the [NWChemEx](https://nwchemex.github.io/NWChemEx) project, funded through the [Exascale Computing Project ECP](https://www.exascaleproject.org) (17-SC-20-SC), a collaborative effort of the U.S. Department of Energy Office of Science and the National Nuclear Security Administration. 
 
 The development of additional TAMM infrastructure extensions, optimizations and methodologies (HF, MP2, CC2, CCSD-Lambda, EOM-CCSD, RT-EOM-CCSD, and GFCCSD) are supported by the Center for **S**calable **P**redictive Methods for **E**xcitations and **C**orrelated Phenomena  [(SPEC)](https://spec.labworks.org/home) under FWP 70942.