stop caching envs; add nompi_siteconfig.py for tests

.github/workflows/gpaw_tests.yml

@@ -30,7 +30,7 @@ jobs:
         init-shell: >-
           bash
           powershell
-        cache-environment: true
+        cache-environment: false
         post-cleanup: 'all'
         create-args: >-
           python=${{ matrix.python-version }}

.github/workflows/mpi_tests.yml

@@ -30,7 +30,7 @@ jobs:
         init-shell: >-
           bash
           powershell
-        cache-environment: true
+        cache-environment: false
         post-cleanup: 'all'
         create-args: >-
           python=${{ matrix.python-version }}

.github/workflows/nompi_siteconfig.py

@@ -0,0 +1,54 @@
+#!/usr/bin/env python
+# CiderPress: Machine-learning based density functional theory calculations
+# Copyright (C) 2024 The President and Fellows of Harvard College
+#
+# This program is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program.  If not, see <https://www.gnu.org/licenses/>
+#
+# Author: Kyle Bystrom <kylebystrom@gmail.com>
+#
+
+import os
+
+scalapack = True
+mklpath = os.environ["CONDA_PREFIX"]
+omppath = os.environ["CONDA_PREFIX"]
+
+mpi = False
+fftw = True
+compiler = "gcc"
+
+libraries = [
+    "fftw3",
+    "fftw3_omp",
+    "xc",
+    "mpi",
+    "mkl_blacs_openmpi_lp64",
+    "mkl_scalapack_lp64",
+    "mkl_intel_lp64",
+    "mkl_intel_thread",
+    "mkl_intel_thread",
+    "mkl_core",
+    "iomp5",
+    "pthread",
+]
+library_dirs += [f"{omppath}/lib", f"{mklpath}/lib", f"{mklpath}/lib/intel64"]
+include_dirs += [f"{omppath}/include", f"{mklpath}/include"]
+
+extra_compile_args += ["-O3", "-std=c99", "-w", "-m64"]
+
+define_macros += [
+    ("GPAW_NO_UNDERSCORE_CBLACS", "1"),
+    ("GPAW_NO_UNDERSCORE_CSCALAPACK", "1"),
+    ("GPAW_NO_UNDERSCORE_SCALAPACK", "1"),
+]

.github/workflows/tests.yml

@@ -30,7 +30,7 @@ jobs:
         init-shell: >-
           bash
           powershell
-        cache-environment: true
+        cache-environment: false
         post-cleanup: 'all'
         create-args: >-
           python=${{ matrix.python-version }}