[Feature] abacusw90: A Wannier90 interface for ABACUS

.github/workflows/interface.yml

@@ -0,0 +1,293 @@
+name: interface
+
+on:
+  workflow_dispatch:
+
+jobs:
+  wannier-interface:
+    name: "wannier interface — ${{ matrix.name }}"
+    runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+      matrix:
+        include:
+          - name: basic (LCAO)
+            script: example_basic.py
+            prefix: Bi2Se3_basic
+            basis: lcao
+          - name: pw (Plane Wave)
+            script: example_pw.py
+            prefix: Bi2Se3_pw
+            basis: pw
+          - name: advance (LCAO)
+            script: example_advance.py
+            prefix: Bi2Se3_advanced
+            basis: lcao
+
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v4
+
+      - name: Set up Python 3.10
+        uses: actions/setup-python@v5
+        with:
+          python-version: "3.10"
+
+      - name: Install abacusw90
+        run: |
+          python -m pip install --upgrade pip
+          pip install -e .
+
+      - name: Confirm no wannier90.x in environment
+        run: |
+          if command -v wannier90.x 2>/dev/null; then
+            echo "::error::wannier90.x found — CI must test WITHOUT external binaries"
+            exit 1
+          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 }}
+          PREFIX: ${{ matrix.prefix }}
+        run: |
+          python3 << 'PYEOF'
+          import os, re, textwrap
+
+          script = os.environ["SCRIPT"]
+          prefix = os.environ["PREFIX"]
+
+          # ── 1. Patch the example script ────────────────────────
+          with open(script) as f:
+              src = f.read()
+
+          src = src.replace("DRY_RUN = False", "DRY_RUN = True")
+
+          src = re.sub(
+              r"\s*job\.step0_run_scf\([^)]*\)",
+              "        # [CI:skip] step0_run_scf — no ABACUS in this environment",
+              src,
+              flags=re.DOTALL,
+          )
+
+          src = src.replace(
+              "job.step1_generate_wannier_win()",
+              "# [CI:skip] step1_generate_wannier_win — no wannier90.x in this environment",
+          )
+
+          with open(script, "w") as f:
+              f.write(src)
+          print(f"[patch] {script}")
+
+          # ── 2. Create work directories ─────────────────────────
+          for d in [f"{prefix}/scf", f"{prefix}/wannier"]:
+              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
+
+              LATTICE_CONSTANT
+              1.0
+
+              LATTICE_VECTORS
+              -2.069 -3.583614 0.0
+               2.069 -3.583614 0.0
+               0.000  2.389075 9.546667
+
+              ATOMIC_POSITIONS
+              Direct
+
+              Bi
+              0.399 0.399 0.697 1 1 1
+              0.601 0.601 0.303 1 1 1
+
+              Se
+              0.000 0.000 0.500 1 1 1
+              0.206 0.206 0.118 1 1 1
+              0.794 0.794 0.882 1 1 1
+              """)
+          for d in [f"{prefix}/scf", f"{prefix}/wannier"]:
+              p = os.path.join(d, "STRU")
+              with open(p, "w") as f:
+                  f.write(stru)
+              print(f"[mock] {p}")
+
+          # ── 4. Mock wannier90.nnkp ────────────────────────────
+          nbands = 20
+          nk     = 64   # 4 × 4 × 4
+          nntot  = 14
+
+          lines = [
+              f"     {nbands}", "!     num_bands",
+              f"     {nk}",     "!     num_kpts",
+              "     4     4     4", "!     mp_grid",
+          ]
+          for ix in range(4):
+              for iy in range(4):
+                  for iz in range(4):
+                      lines.append(f"  {ix/4:.15f}  {iy/4:.15f}  {iz/4:.15f}")
+
+          lines.append(f"     {nntot}")
+          lines.append("!     nntot")
+          for ik in range(nk):
+              lines.append(f"     {nntot}")
+              for ib in range(nntot):
+                  lines.append(f"     {(ik + ib) % nk + 1}")
+              lines.append(f"     {nntot}")
+              for ib in range(nntot):
+                  lines.append("     0     0     0")
+
+          lines += [
+              f"     {nbands}", "!     num_exclude_bands",
+              "     30",        "!     num_wann",
+              "     6",         "!     num_proj",
+          ]
+          for proj in ["Bi : pz","Bi : px","Bi : py",
+                        "Se : pz","Se : px","Se : py"]:
+              lines.append(f"     {proj}")
+
+          nnkp = os.path.join(prefix, "wannier", "wannier90.nnkp")
+          with open(nnkp, "w") as f:
+              f.write("\n".join(lines) + "\n")
+          print(f"[mock] {nnkp}  ({len(lines)} lines)")
+
+          # ── 5. Mock PP & ORB files ─────────────────────────────
+          orb_dir = "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)
+              with open(p, "w") as f:
+                  f.write("# mock for CI dryrun\n")
+              print(f"[mock] {p}")
+
+          print("\n[done] all mocks ready")
+          PYEOF
+
+      # ================================================================
+      #  Run
+      # ================================================================
+      - name: Run ${{ matrix.script }} — dryrun
+        run: python ${{ matrix.script }} 2>&1 | tee run.log
+
+      # ================================================================
+      #  Validate
+      # ================================================================
+      - name: Check dryrun completion banner
+        run: |
+          if grep -q "DRY RUN COMPLETE" run.log; then
+            echo "  [OK] dryrun banner found"
+          else
+            echo "  [FAIL] 'DRY RUN COMPLETE' not found — script may have crashed"
+            exit 1
+          fi
+
+      - name: Validate generated files (${{ matrix.name }})
+        run: |
+          W="${{ matrix.prefix }}/wannier"
+          ERR=0
+
+          check() {
+            if [ -f "$1" ]; then
+              echo "  [OK]   $1  ($(wc -c < "$1") bytes)"
+            else
+              echo "  [FAIL] $1  (not found)"
+              ERR=1
+            fi
+          }
+
+          echo "=========================================="
+          echo "  NSCF input files (from step2)"
+          echo "=========================================="
+          check "$W/INPUT"
+          check "$W/KPT"
+          check "$W/STRU"
+
+          if [ -f "$W/INPUT" ]; then
+            echo ""
+            echo "--- INPUT keyword checks ---"
+            for key in "calculation" "towannier90" "nspin"; do
+              if grep -qi "$key" "$W/INPUT"; then
+                echo "  [OK]   INPUT contains '$key'"
+              else
+                echo "  [FAIL] INPUT missing '$key'"
+                ERR=1
+              fi
+            done
+            if grep -qi "gamma_only" "$W/INPUT"; then
+              echo "  [FAIL] INPUT contains 'gamma_only' — forbidden!"
+              ERR=1
+            else
+              echo "  [OK]   INPUT does NOT contain 'gamma_only'"
+            fi
+          fi
+
+          echo ""
+          echo "--- Basis-specific checks (${{ matrix.basis }}) ---"
+          if [ "${{ matrix.basis }}" = "pw" ]; then
+            if grep -qi "orbital_file\|orbital_dir" "$W/INPUT"; then
+              echo "  [FAIL] PW INPUT contains orbital_file/orbital_dir"
+              ERR=1
+            else
+              echo "  [OK]   PW INPUT does NOT contain orbital_file/orbital_dir"
+            fi
+          else
+            if grep -qi "orbital_file\|orbital_dir" "$W/INPUT"; then
+              echo "  [OK]   LCAO INPUT contains orbital_file/orbital_dir"
+            else
+              echo "  [WARN] LCAO INPUT missing orbital references (may be in STRU)"
+            fi
+          fi
+
+          if [ -f "$W/KPT" ]; then
+            echo ""
+            klines=$(wc -l < "$W/KPT")
+            if [ "$klines" -gt 5 ]; then
+              echo "  [OK]   KPT has $klines lines (reasonable)"
+            else
+              echo "  [FAIL] KPT too short ($klines lines)"
+              ERR=1
+            fi
+          fi
+
+          echo ""
+          if [ "$ERR" -ne 0 ]; then
+            echo "=========================================="
+            echo "  VALIDATION FAILED"
+            echo "=========================================="
+            exit 1
+          fi
+          echo "=========================================="
+          echo "  ALL CHECKS PASSED  (${{ matrix.name }})"
+          echo "=========================================="
+
+      # ================================================================
+      #  Debug (always runs, even on failure)
+      # ================================================================
+      - name: Show full script output
+        if: always()
+        run: cat run.log
+
+      - name: Show generated INPUT
+        if: always()
+        run: |
+          f="${{ matrix.prefix }}/wannier/INPUT"
+          if [ -f "$f" ]; then echo "=== $f ==="; cat "$f"; else echo "$f not found"; fi
+
+      - name: Show generated KPT (first 20 lines)
+        if: always()
+        run: |
+          f="${{ matrix.prefix }}/wannier/KPT"
+          if [ -f "$f" ]; then echo "=== $f (first 20 lines) ==="; head -20 "$f"; else echo "$f not found"; fi
+
+      - name: List all generated files
+        if: always()
+        run: find ${{ matrix.prefix }} -type f | sort