add_adsorbate(slab, molecule, h, 'ontop') constraint = FixAtoms(mask=[a.symbol != 'N' for a in slab]) slab.set_constraint(constraint) dyn = QuasiNewton(slab, trajectory='N2Cu.traj') dyn.run(fmax=0.05) print('Adsorption energy:', e_slab + e_N2 - slab.get_potential_energy()) ...
给定阈值 fromase.constraintsimportFixAtomsatoms=read("POSCAR")c=FixAtoms(indices=[atom.indexforatominatomsifatom.z<41.5])# fix all atoms lower than 41.5 at z direction.atoms.set_constraint(c) 2. 固定最底层 fromase.constraintsimportFixAtomsatoms=read("POSCAR")low=np.array([atom.zforatominat...
mol.set_constraint(fix)print('-> The atoms with following labels are fixed:\n{0}'.format(...
1. Alter table inv_invoicedetail Drop constraint pk_inv_invoicedetail inv_invoicedetail:表名 pk_inv_invoicedetail:主键名 ,可通过sp_help 表名查询 2.添加主键 alter table inv_invoicedetail add co... 查看原文 数据库表的约束 --约束 --非空约束 --主键约束(PK)-- primary keyconstraint主键的值不...
CONSTRAINT TBL_NAME_PK PRIMARY KEY (id) ); -- 创建存储过程 CREATE UNIQUE INDEX tbl_name_id_8000028501 ON guest.dbo.tbl_name (id); create proc sp_test(@id_min int, @num_t123 int output) with recompile as select @num_t123 = count(a.id) from tbl_name a where a.id >= @id_...
Param ID #757> set to ‘no’ (do not lock users created by the migration tool) 4.- EXTRACT THE DATA MODEL USING SAP ADVANCED SQL MIGRATION TOOL GATEWAY 4.1.- Start the SAP BTP Neo database tunnel This is required to connect to the ASE BTP Neo database, the neo command used ...
sybase ase15查询表物理大小, SQLSTATE代码和消息 警告需要用户用户注意但尚未严重妨碍SQL语句成功执行的情况例外使用SQL语句无法对数据库产生影响的情况 SQLSTATE代码存储在sysmessages系统表中 消息中文解释发生条件警告 War
ALTER TABLE tb_name DROP CONSTRAINT pk_name; 1. 10,建立自增长字段,与Oracle的SEQUENCE类似: CREATE TABLE TMP_001 (RES_ID INTEGER IDENTITY NOT NULL); 1. 11,添加表注释: COMMENT ON TABLE table_name IS '...'; 1. 12,创建索引: CREATE...
4 (SIGILL)" in the module 'NormalizeScalar' followed by a stack trace that includes the modules 'PesState::PesInit', 'OptBlock::OptPhaseTcLists' and 'OptGlobal::_GblSearchEngine', may be reported in the SAP ASE error log when inserting into a table with a check constraint using UNION...
Converting SQL statements from Sybase ASE to PostgreSQL: Sybase ASE PostgreSQL 1 CREATE RULE name AS condition Create a domain of acceptable values Converted to a CHECK constraint 2 USE name Change the database SET SCHEMA 'name' If databases are mapped to schemas ...