Calypso

.gitignore

@@ -40,3 +40,4 @@ dbconfig.json
 .vscode/*
 .idea/*
 _build
+tests/generator/calypso_test_path

README.md

@@ -378,7 +378,7 @@ In each iteration, there are three stages of work, namely, `00.train  01.model_d
 
 + 00.train: DP-GEN will train several (default 4) models based on initial and generated data. The only difference between these models is the random seed for neural network initialization.
 
-+ 01.model_devi : represent for model-deviation. DP-GEN will use models obtained from 00.train to run Molecular Dynamics(default LAMMPS). Larger deviation for structure properties (default is force of atoms) means less accuracy of the models. Using this criterion, a few fructures will be selected and put into next stage `02.fp` for more accurate calculation based on First Principles.
++ 01.model_devi : represent for model-deviation. Model-deviation engine in `01.model_devi` can be chosen between Molecular Dynamics(LAMMPS and GROMACS) or Structures Prediction(CALYPSO). DP-GEN will use models obtained from 00.train to run Molecular Dynamics or to run structure optimization with ASE in CALYPSO. Larger deviation for structure properties (default is force of atoms) means less accuracy of the models. Using this criterion, a few structures will be selected and put into next stage `02.fp` for more accurate calculation based on First Principles.
 
 + 02.fp : Selected structures will be calculated by first principles methods(default VASP). DP-GEN will obtain some new data and put them together with initial data and data generated in previous iterations. After that a new training will be set up and DP-GEN will enter next iteration!
 
@@ -615,6 +615,35 @@ The bold notation of key (such aas **type_map**) means that it's a necessary key
 | **user_fp_params** | Dict |  |Parameters for cp2k calculation. find detail in manual.cp2k.org. only the kind section must be set before use.  we assume that you have basic knowledge for cp2k input.
 | **external_input_path** | String |  | Conflict with key:user_fp_params, use the template input provided by user, some rules should be followed, read the following text in detail.
 
+One can choose the model-deviation engine by specifying the key `model_devi_engine`. If `model_devi_engine` is not specified, the default model-deviation engine will be LAMMPS.
+
+There are some new keys needed to be added into `param` and `machine` if CALYPSO as model-deviation engine.
+
+The bold notation of key (such as **calypso_path**) means that it's a necessary key.
+
+ Key  | Type          | Example                                                      | Discription                                                      |
+| :---------------- | :--------------------- | :-------------------------------------- | :-------------------------------------------------------------|
+| *in param file*
+| **model_devi_engine** | string | "calypso" | CALYPSO as model-deviation engine.|
+| **calypso_input_path** | string | "/home/zhenyu/workplace/debug" | The absolute path of CALYPSO input file named input.dat(PSTRESS and fmax should be included), when this keys exists, all the iters will use the same CALYPSO input file until reach the number of max iter specified by **model_devi_max_iter** and **model_devi_jobs** key will not work.|
+| **model_devi_max_iter** | int | 10 | The max iter number code can run, it works when **calypso_input_path** exists.|
+| **model_devi_jobs** | List of Dict | [{ "times":[3],"NameOfAtoms":["Al","Cu"],"NumberOfAtoms":[1,10],"NumberOfFormula":[1,2],"Volume":[300],"DistanceOfIon":[[ 1.48,1.44],[ 1.44,1.41]],"PsoRatio":[0.6],"PopSize":[5],"MaxStep":[3],"ICode":[1],"Split":"T"},...] |  Settings for exploration in `01.model_devi`. Different number in `times` List means different iteration index and iterations mentioned in List wil use same CALYPSO parameters.|
+| **model_devi_jobs["times"]** | List of int | [0,1,2] | Different number in `times` List means different iteration index and iterations mentioned in List wil use same CALYPSO parameters.|
+| **model_devi_jobs["NameOfAtoms"]** | List of string |["Al","Cu"] | Parameter of CALYPSO input file, means the element species of structures to be generated. |
+| **model_devi_jobs["NumberOfAtoms"]** | List of int |[1,10] | Parameter of CALYPSO input file, means the number of atoms for each chemical species in one formula unit. |
+| **model_devi_jobs["NumberOfFormula"]** | List of int |[1,2] | Parameter of CALYPSO input file, means the range of formula unit per cell. |
+| **model_devi_jobs["Volume"]** | List of int |[300] | Parameter of CALYPSO input file, means the colume per formula unit(angstrom^3). |
+| **model_devi_jobs["DistanceOfIon"]** | List of float |[[ 1.48,1.44],[ 1.44,1.41]] | Parameter of CALYPSO input file, means minimal distance between atoms of each chemical species. Unit is in angstrom. |
+| **model_devi_jobs["PsoRatio"]** | List of float |[0.6] | Parameter of CALYPSO input file, means the proportion of the structures generated by PSO. |
+| **model_devi_jobs["PopSize"]** | List of int |[5] | Parameter of CALYPSO input file, means the number of structures to be generated in one step in CALYPSO. |
+| **model_devi_jobs["MaxStep"]** | List of int |[3] | Parameter of CALYPSO input file, means the number of max step in CALYPSO.|
+| **model_devi_jobs["ICode"]** | List of int |[13] | Parameter of CALYPSO input file, means the chosen of local optimization, 1 is vasp and 13 is ASE with dp.  |
+| **model_devi_jobs["Split"]** | String |"T" | Parameter of CALYPSO input file, means that generating structures and optimizing structures are split into two parts, in dpgen workflow, Split must be T. |
+| **model_devi_jobs["PSTRESS"]** | List of float |[0.001] | Same as PSTRESS in INCAR. |
+| **model_devi_jobs["fmax"]** | List of float |[0.01] | The convergence criterion is that the force on all individual atoms should be less than *fmax*. |
+| *in machine file*
+| **model_devi["deepmdkit_python"]** | String | "/home/zhenyu/soft/deepmd-kit/bin/python" | A python path with deepmd package. |
+| **model_devi["calypso_path"]** | string | "/home/zhenyu/workplace/debug" | The absolute path of calypso.x.|
 
 #### Rules for cp2k input at dictionary form
    Converting cp2k input is very simple as dictionary used to dpgen input. You just need follow some simple rule:
@@ -1352,7 +1381,7 @@ mem_limit | Interger | 16 | Maximal memory permitted to apply for the job.
 | group_size | Integer | 5 | DP-GEN will put these jobs together in one submitting script.
 | user_forward_files | List of str | ["/path_to/vdw_kernel.bindat"] | These files will be uploaded in each calculation task. You should make sure provide the path exists. 
 | user_backward_files | List of str | ["HILLS"] | Besides DP-GEN's normal output, these files will be downloaded after each calculation. You should make sure these files can be generated.
-  
+
 ## Troubleshooting
 1. The most common problem is whether two settings correspond with each other, including:
     - The order of elements in `type_map` and `mass_map` and **`fp_pp_files`**.

dpgen/generator/lib/calypso_check_outcar.py

@@ -0,0 +1,107 @@
+#!/usr/bin/env python3
+# -*- coding: utf-8 -*-
+
+import numpy as np                
+import os,sys,glob,time           
+from deepmd.calculator import DP  
+from ase.io import read           
+
+'''
+check if structure optimization worked well
+if not, this script will generate a fake outcar
+'''
+
+def Get_Element_Num(elements):                        
+    '''Using the Atoms.symples to Know Element&Num''' 
+    element = []                                      
+    ele = {}                                          
+    element.append(elements[0])                       
+    for x  in elements:                               
+        if x not in element :                         
+            element.append(x)                         
+    for x in element:                                 
+        ele[x] = elements.count(x)                    
+    return element, ele                               
+
+def Write_Contcar(element, ele, lat, pos):                                              
+    '''Write CONTCAR'''                                                                 
+    f = open('CONTCAR','w')                                                             
+    f.write('ASE-DPKit-FAILED-nan\n')                                                
+    f.write('1.0\n')                                                                   
+    for i in range(3):                                                                  
+        f.write('%15.10f %15.10f %15.10f\n' % tuple(lat[i]))                           
+    for x in element:                                                                   
+        f.write(x + '  ')                                                               
+    f.write('\n')                                                                      
+    for x in element:                                                                   
+        f.write(str(ele[x]) + '  ')                                                     
+    f.write('\n')                                                                      
+    f.write('Direct\n')                                                                
+    na = sum(ele.values())                                                              
+    dpos = np.dot(pos,np.linalg.inv(lat))                                               
+    for i in range(na):                                                                 
+        f.write('%15.10f %15.10f %15.10f\n' % tuple(dpos[i]))                          
+
+def Write_Outcar(element, ele, volume, lat, pos, ene, force, stress,pstress):           
+    '''Write OUTCAR'''                                                                  
+    f = open('OUTCAR','w')                                                              
+    for x in element:                                                                   
+        f.write('VRHFIN =' + str(x) + '\n')                                            
+    f.write('ions per type =')                                                          
+    for x in element:                                                                   
+        f.write('%5d' % ele[x])                                                         
+    #f.write('\nvolume of cell :\n')                                                  
+    f.write('\nDirection     XX             YY             ZZ             XY             YZ             ZX\n') 
+    f.write('in kB')                                                                    
+    f.write('%15.6f' % stress[0])                                                       
+    f.write('%15.6f' % stress[1])                                                       
+    f.write('%15.6f' % stress[2])                                                       
+    f.write('%15.6f' % stress[3])                                                       
+    f.write('%15.6f' % stress[4])                                                       
+    f.write('%15.6f' % stress[5])                                                       
+    f.write('\n')                                                                      
+    ext_pressure = np.sum(stress[0] + stress[1] + stress[2])/3.0 - pstress              
+    f.write('external pressure = %20.6f kB    Pullay stress = %20.6f  kB\n'% (ext_pressure, pstress))
+    f.write('volume of cell : %20.6f\n' % volume)                                      
+    f.write('direct lattice vectors\n')                                                
+    for i in range(3):                                                                  
+        f.write('%10.6f %10.6f %10.6f\n' % tuple(lat[i]))                              
+    f.write('POSITION                                       TOTAL-FORCE(eV/Angst)\n')  
+    f.write('-------------------------------------------------------------------\n')   
+    na = sum(ele.values())                                                              
+    for i in range(na):                                                                 
+        f.write('%15.6f %15.6f %15.6f' % tuple(pos[i]))                                 
+        f.write('%15.6f %15.6f %15.6f\n' % tuple(force[i]))                            
+    f.write('-------------------------------------------------------------------\n')   
+    f.write('energy  without entropy= %20.6f %20.6f\n' % (ene, ene))                
+    enthalpy = ene + pstress * volume / 1602.17733                                      
+    f.write('enthalpy is  TOTEN    = %20.6f %20.6f\n' % (enthalpy, enthalpy))       
+
+def check():                                                                                                                    
+
+    from deepmd.calculator import DP                                                                                            
+    from ase.io import read                                                                                                     
+    model_path = sys.argv[1]                                                                                                    
+    Model_List = glob.glob('%s/graph*pb'%model_path)                                                                            
+    calc = DP(model='%s'%(Model_List[0]))    # init the model before iteration                                                  
+
+    to_be_opti = read('POSCAR')                                                                                                 
+    to_be_opti.calc = calc                                                                                                      
+    # ---------------------------------                                                                                         
+    # for failed outcar                                                                                                         
+    atoms_symbols_f = to_be_opti.get_chemical_symbols()                                                                         
+    element_f, ele_f = Get_Element_Num(atoms_symbols_f)                                                                         
+    atoms_vol_f = to_be_opti.get_volume()                                                                                       
+    atoms_stress_f = to_be_opti.get_stress()                                                                                    
+    atoms_stress_f = atoms_stress_f/(0.01*0.6242)                                                                               
+    atoms_lat_f = to_be_opti.cell                                                                                               
+    atoms_pos_f = to_be_opti.positions                                                                                          
+    atoms_force_f = to_be_opti.get_forces()                                                                                     
+    atoms_ene_f =  610612509                                                                                                    
+    # ---------------------------------                                                                                         
+    Write_Contcar(element_f, ele_f, atoms_lat_f, atoms_pos_f)                                                                   
+    Write_Outcar(element_f, ele_f, atoms_vol_f, atoms_lat_f, atoms_pos_f,atoms_ene_f, atoms_force_f, atoms_stress_f * -10.0, 0) 
+
+cwd = os.getcwd()                                   
+if not os.path.exists(os.path.join(cwd,'OUTCAR')):  
+    check()