Merge pull request deepmodeling#36 from ahxbcn/matmaster

Recent updates to ABACUS-agent-tools

Author: pxlxingliang

.github/workflows/autotest.yml

@@ -24,6 +24,9 @@ jobs:
       uses: actions/setup-python@v3
       with:
         python-version: ${{ matrix.python-version }}
+    - name: Install pymatgen
+      run: |
+          pip install pymatgen==2025.5.28
     - name: Install dependencies
       run: |
           git clone https://github.com/pxlxingliang/abacus-test.git

README.md

@@ -131,10 +131,18 @@ Visit http://your-node-address.dp.tech:50002 in your browser, where:
 - `50002` is the configured port for Google ADK
 
 ## Supported functions
-Functions of ABACUS Agent tools are in active development. Currently, the following functions are exposed as 
-MCP tools and can be 
-- Prepare ABACUS input files (INPUT, STRU, KPT, pseudopotential and orbital files)
-- Modify INPUT and STRU
+Functions of ABACUS Agent tools are in active development. Currently, the following functions are supported:
+- Generate cif/POSCAR/ABACUS STRU file of simple crystals and molecules, and generate crystal structure using Wyckoff positions
+- Prepare ABACUS input files (INPUT, STRU, KPT, pseudopotential and orbital files) from given structure file
+- Modify INPUT and STRU file in prepared ABACUS directory
+- SCF, relax, cell-relax and molecule dynamics calculation using ABACUS
 - Bader charge
-- Density of states (DOS) and projected density of states (PDOS)
-- Band calculation
+- Density of states (DOS) and projected density of states (PDOS) (supports nspin=1 and nspin=2)
+- Band calculation (supports nspin=1 and nspin=2)
+- Phonon dispersion curve
+- Elastic tensor and related Young's modulus, shear modulus, bulk modulus and possion ratio
+- Electron localization function (ELF)
+- Vibrational frequency of molecules using finite-difference method
+- Charge density difference
+- Using Birch-Murganhan equation to fit equation of state for cubic crystals
+