From 3e20063fd917f80368f468de8ddc5d1846c7e8ef Mon Sep 17 00:00:00 2001
From: kylebystrom <kylebystrom@gmail.com>
Date: Thu, 20 Jun 2024 13:17:18 -0400
Subject: [PATCH] update test settings and flake compliance

---
 .github/workflows/full_env.yml      |  1 +
 .github/workflows/nocomp_env.yml    |  1 +
 .github/workflows/run_mpi_tests.sh  |  2 +-
 ciderpress/pyscf/tests/test_nldf.py | 16 ++++++++--------
 4 files changed, 11 insertions(+), 9 deletions(-)

diff --git a/.github/workflows/full_env.yml b/.github/workflows/full_env.yml
index 1fe4898..848b048 100644
--- a/.github/workflows/full_env.yml
+++ b/.github/workflows/full_env.yml
@@ -16,6 +16,7 @@ dependencies:
   - numpy>=1.20.3,<1.25
   - pyscf>=2.1
   - pytest
+  - pytorch
   - pyyaml
   - scikit-learn>=1.0.1
   - scipy>=1.7.1
diff --git a/.github/workflows/nocomp_env.yml b/.github/workflows/nocomp_env.yml
index fb03e7f..a85f072 100644
--- a/.github/workflows/nocomp_env.yml
+++ b/.github/workflows/nocomp_env.yml
@@ -12,6 +12,7 @@ dependencies:
   - numpy>=1.20.3,<1.25
   - pyscf>=2.1
   - pytest
+  - pytorch
   - pyyaml
   - scikit-learn>=1.0.1
   - scipy>=1.7.1
diff --git a/.github/workflows/run_mpi_tests.sh b/.github/workflows/run_mpi_tests.sh
index 800867b..808f8e8 100644
--- a/.github/workflows/run_mpi_tests.sh
+++ b/.github/workflows/run_mpi_tests.sh
@@ -4,4 +4,4 @@ export PYTHONPATH=$(pwd):$PYTHONPATH
 ulimit -s 20000
 
 version=$(python -c 'import sys; print("{0}.{1}".format(*sys.version_info[:2]))')
-mpirun -np 2 pytest ciderpress/gpaw -s -c pytest_mpi.ini ciderpress
+mpirun -np 2 --oversubscribe pytest ciderpress/gpaw -s -c pytest_mpi.ini ciderpress
diff --git a/ciderpress/pyscf/tests/test_nldf.py b/ciderpress/pyscf/tests/test_nldf.py
index 1ecc179..f115122 100644
--- a/ciderpress/pyscf/tests/test_nldf.py
+++ b/ciderpress/pyscf/tests/test_nldf.py
@@ -159,15 +159,15 @@ def _check_nldf_equivalence(
             else:
                 l1k = _ifeat[:, n0 + 3 * k : n0 + 3 * k + 3]
             ifeat[:, n0 + i] = np.einsum("sxg,sxg->sg", l1j, l1k)
-        ijfeat = np.append(jfeat, ifeat, axis=1)
+        # ijfeat = np.append(jfeat, ifeat, axis=1)
 
-        ifeat_pred = get_descriptors(
-            analyzer,
-            self.vi_settings,
-            plan_type=plan_type,
-            aux_lambd=lambd,
-            aug_beta=beta,
-        )
+        # ifeat_pred = get_descriptors(
+        #     analyzer,
+        #     self.vi_settings,
+        #     plan_type=plan_type,
+        #     aux_lambd=lambd,
+        #     aug_beta=beta,
+        # )
         # TODO uncomment after fixing vi stability
         # import traceback as tb
         # errs = {}