From 6ca6a4c1c830a26291f09d7a7132ceb34ddcb14c Mon Sep 17 00:00:00 2001
From: Levi Zhou <31941107+ZhouXY-PKU@users.noreply.github.com>
Date: Tue, 28 Apr 2026 10:25:49 +0800
Subject: [PATCH 1/2] Update GitHub Actions workflow for interface

---
 .github/workflows/interface.yml | 23 ++++++-----------------
 1 file changed, 6 insertions(+), 17 deletions(-)

diff --git a/.github/workflows/interface.yml b/.github/workflows/interface.yml
index d45680dbd57..186765499df 100644
--- a/.github/workflows/interface.yml
+++ b/.github/workflows/interface.yml
@@ -24,6 +24,10 @@ jobs:
             prefix: Bi2Se3_advanced
             basis: lcao
 
+    defaults:
+      run:
+        working-directory: interfaces/Wannier90_interface/examples_python
+
     steps:
       - name: Checkout repository
         uses: actions/checkout@v4
@@ -36,7 +40,7 @@ jobs:
       - name: Install abacusw90
         run: |
           python -m pip install --upgrade pip
-          pip install -e .
+          pip install -e ..
 
       - name: Confirm no wannier90.x in environment
         run: |
@@ -46,12 +50,6 @@ jobs:
           fi
           echo "OK: no wannier90.x (dryrun mode)"
 
-      # ================================================================
-      #  Shared mock + patch
-      #  NOTE: env: MUST be a sibling of run: (same indent level).
-      #        run: uses block scalar literal (|) so the heredoc inside
-      #        is passed to bash with YAML indentation stripped.
-      # ================================================================
       - name: Create mock data & patch script
         env:
           SCRIPT: ${{ matrix.script }}
@@ -161,7 +159,7 @@ jobs:
           print(f"[mock] {nnkp}  ({len(lines)} lines)")
 
           # ── 5. Mock PP & ORB files ─────────────────────────────
-          orb_dir = "tests/PP_ORB/for_interface/Wannier90_interface"
+          orb_dir = os.path.abspath("../../../tests/PP_ORB/for_interface/Wannier90_interface")
           os.makedirs(orb_dir, exist_ok=True)
           for name in ["Bi.upf", "Se.upf", "Bi.orb", "Se.orb"]:
               p = os.path.join(orb_dir, name)
@@ -172,15 +170,9 @@ jobs:
           print("\n[done] all mocks ready")
           PYEOF
 
-      # ================================================================
-      #  Run
-      # ================================================================
       - name: Run ${{ matrix.script }} — dryrun
         run: python ${{ matrix.script }} 2>&1 | tee run.log
 
-      # ================================================================
-      #  Validate
-      # ================================================================
       - name: Check dryrun completion banner
         run: |
           if grep -q "DRY RUN COMPLETE" run.log; then
@@ -269,9 +261,6 @@ jobs:
           echo "  ALL CHECKS PASSED  (${{ matrix.name }})"
           echo "=========================================="
 
-      # ================================================================
-      #  Debug (always runs, even on failure)
-      # ================================================================
       - name: Show full script output
         if: always()
         run: cat run.log

From 803632604cab1f53525084c031fd8923fdbb92a5 Mon Sep 17 00:00:00 2001
From: Levi Zhou <31941107+ZhouXY-PKU@users.noreply.github.com>
Date: Tue, 28 Apr 2026 11:21:56 +0800
Subject: [PATCH 2/2] Update atomic species and orbital file paths

---
 .github/workflows/interface.yml | 27 ++++++++++++++++++++-------
 1 file changed, 20 insertions(+), 7 deletions(-)

diff --git a/.github/workflows/interface.yml b/.github/workflows/interface.yml
index 186765499df..913a4614a79 100644
--- a/.github/workflows/interface.yml
+++ b/.github/workflows/interface.yml
@@ -88,11 +88,22 @@ jobs:
               os.makedirs(d, exist_ok=True)
 
           # ── 3. Mock STRU (scf/ + wannier/) ────────────────────
-          stru = textwrap.dedent("""\
-              ATOMIC_SPECIES
-              Bi  208.980  Bi.upf
-              Se   78.960  Se.upf
-
+          if basis == "pw":
+              atom_species = (
+                  "ATOMIC_SPECIES\n"
+                  "Bi  208.980  Bi_pbe_fr.upf\n"
+                  "Se   78.960  Bi_pbe_fr.upf\n"
+                  "\n"
+              )
+          else:
+              atom_species = (
+                  "ATOMIC_SPECIES\n"
+                  "Bi  208.980  Bi_pbe_fr.upf  Bi_gga_10au_100Ry_2s2p2d.orb\n"
+                  "Se   78.960  Bi_pbe_fr.upf  Se_gga_10au_100Ry_2s2p2d.orb\n"
+                  "\n"
+              )
+
+          lattice_block = textwrap.dedent("""\
               LATTICE_CONSTANT
               1.0
 
@@ -113,6 +124,8 @@ jobs:
               0.206 0.206 0.118 1 1 1
               0.794 0.794 0.882 1 1 1
               """)
+
+          stru = atom_species + lattice_block
           for d in [f"{prefix}/scf", f"{prefix}/wannier"]:
               p = os.path.join(d, "STRU")
               with open(p, "w") as f:
@@ -159,9 +172,9 @@ jobs:
           print(f"[mock] {nnkp}  ({len(lines)} lines)")
 
           # ── 5. Mock PP & ORB files ─────────────────────────────
-          orb_dir = os.path.abspath("../../../tests/PP_ORB/for_interface/Wannier90_interface")
+          orb_dir = os.path.abspath("../../../tests/PP_ORB/")
           os.makedirs(orb_dir, exist_ok=True)
-          for name in ["Bi.upf", "Se.upf", "Bi.orb", "Se.orb"]:
+          for name in ["Bi_pbe_fr.upf", "Se_pbe_fr.upf", "Bi_gga_10au_100Ry_2s2p2d.orb", "Se_gga_10au_100Ry_2s2p2d.orb"]:
               p = os.path.join(orb_dir, name)
               with open(p, "w") as f:
                   f.write("# mock for CI dryrun\n")